RMG Output

Species (630)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(24) O2(24) [O][O] 32.00
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(25) O(25) [O] 16.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(26) OH(26) [OH] 17.01
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(27) Ar(27) [Ar] 39.35
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(28) He(28) [He] 4.00
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(29) HO2(29) [O]O 33.01
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(30) H2O2(30) OO 34.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(32) CH2O2(32) [O]C[O] 46.03
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(33) CHO2(33) [O]C=O 45.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(34) HOCO(34) O=[C]O 45.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(35) CH2(S)(35) [CH2] 14.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(36) CH3(36) [CH3] 15.03
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(37) CH3O(37) C[O] 31.03
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(38) CH2OH(38) [CH2]O 31.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(40) C2H4O2(40) [CH2]OC[O] 60.05
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(41) C2H4O2(41) [CH2]O[CH]O 60.05
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(42) C2H3O2(42) [CH2]OC=O 59.04
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(43) CH3OCO(43) CO[C]=O 59.04
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(45) HOCH2O(45) [O]CO 47.03
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.52 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CH3O2X(46) CH3O2X(46) OOC[Pt] 47.03
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.87 29.02 17.97 24.99 34.04 37.09
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(51) SX(51) O=COC[Pt] 59.04
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.26 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(52) SX(52) COC(=O)[Pt] 59.04
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
 SX(53) SX(53) COC=O.[Pt] 60.05
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C)
 CH2X(54) CH2X(54) C=[Pt] 14.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(55) CH3O2(55) O[CH]O 47.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(56) C2H5O2(56) CO[CH]O 61.06
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(57) C2H5O2(57) COC[O] 61.06
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(58) C2H2O3(58) O=COC=O 74.04
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(59) C2H2O3(59) [C-]=[O+]OC=O 74.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(60) C2H2O3(60) O=CO[C-]=[OH+] 74.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(61) C2H4O2(61) O=CCO 60.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(62) C3H4O3(62) O=CCOC=O 88.06
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(63) C2O4(63) [O]C(=O)C([O])=O 88.02
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(64) C2O4(64) [O]C(=O)O[C]=O 88.02
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(65) C2O4(65) O=[C]OO[C]=O 88.02
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(66) C2H2O3(66) [O]CC([O])=O 74.04
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(67) C2H2O3(67) [CH2]OC([O])=O 74.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(68) C2H2O3(68) [O]CO[C]=O 74.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(69) C2H2O3(69) [CH2]OO[C]=O 74.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(70) C2H2O4(70) [O]C(=O)C([O])O 90.03
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(71) C2H2O4(71) [O]C(=O)O[CH]O 90.03
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(72) C2H2O4(72) [O]C(O)O[C]=O 90.03
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(73) C2H2O4(73) O=[C]OO[CH]O 90.03
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(74) C2H2O4(74) O=COOC=O 90.03
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(75) C2H2O4(75) O=COC(=O)O 90.03
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(76) C2H4O3(76) O=COCO 76.05
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(77) C2H4O3(77) O=C(O)CO 76.05
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(78) C3H4O4(78) O=COCOC=O 104.06
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(79) C3H4O4(79) O=COCC(=O)O 104.06
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(80) C3H4O4(80) COC([O])C([O])=O 104.06
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(81) C3H4O4(81) CO[CH]OC([O])=O 104.06
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(82) C3H4O4(82) COC([O])O[C]=O 104.06
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(83) C3H4O4(83) CO[CH]OO[C]=O 104.06
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.03 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 CHO3X(84) CHO3X(84) O=C(O)O[Pt] 61.02
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.58 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CHO3X(85) CHO3X(85) O=C([Pt])OO 61.02
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.78 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 C2HO3X(86) C2HO3X(86) O=CC(=O)O[Pt] 73.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.84 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 C2HO3X(87) C2HO3X(87) O=COC(=O)[Pt] 73.03
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.26 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 C2HO4X(88) C2HO4X(88) O=COC(=O)O[Pt] 89.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.19 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 C2HO4X(89) C2HO4X(89) O=COOC(=O)[Pt] 89.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.11 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 C2HO4X(90) C2HO4X(90) O=C(O)C(=O)O[Pt] 89.03
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.96 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 C2HO4X(91) C2HO4X(91) O=C(O)OC(=O)[Pt] 89.03
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.22 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(92) SX(92) COC(=O)O[Pt] 75.04
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.00 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(93) SX(93) COOC(=O)[Pt] 75.04
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.59 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(94) SX(94) O=C(O[Pt])OCO 91.04
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.37 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(95) SX(95) O=C([Pt])OOCO 91.04
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 C2H4O2(96) C2H4O2(96) [O]CC[O] 60.05
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 C2H4O2(97) C2H4O2(97) [CH2]OO[CH2] 60.05
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 C1COO1(98) C1COO1(98) C1COO1 60.05
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 C1OCO1(99) C1OCO1(99) C1OCO1 60.05
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(100) S(100) [O]CC([O])O 76.05
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(101) S(101) [O]CO[CH]O 76.05
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(102) S(102) [CH2]OC([O])O 76.05
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(103) S(103) [CH2]OO[CH]O 76.05
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(104) S(104) OC1COO1 76.05
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(105) S(105) OC1OCO1 76.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(106) S(106) COOC=O 76.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(107) S(107) COC([O])C[O] 90.08
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(108) S(108) CO[CH]OC[O] 90.08
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(109) S(109) [CH2]OC([O])OC 90.08
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(110) S(110) [CH2]OO[CH]OC 90.08
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(111) S(111) COC1COO1 90.08
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(112) S(112) COC1OCO1 90.08
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.81 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(113) SX(113) O=CCO[Pt] 59.04
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.41 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(114) SX(114) O=COCO[Pt] 75.04
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.90 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(115) SX(115) O=COOC[Pt] 75.04
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.23 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(116) SX(116) O=C(O)CO[Pt] 75.04
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.43 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(117) SX(117) O=C(O)OC[Pt] 75.04
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.02 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(118) SX(118) COCO[Pt] 61.06
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.55 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(119) SX(119) COOC[Pt] 61.06
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.55 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(120) SX(120) OCOCO[Pt] 77.06
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.07 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(121) SX(121) OCOOC[Pt] 77.06
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(122) S(122) [O]C(O)C([O])O 92.05
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(123) S(123) [O]C(O)O[CH]O 92.05
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(124) S(124) O[CH]OO[CH]O 92.05
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(125) S(125) OC1OOC1O 92.05
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(126) S(126) OC1OC(O)O1 92.05
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(127) S(127) O=COOCO 92.05
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(128) S(128) O=COC(O)O 92.05
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(129) S(129) COC([O])C([O])O 106.08
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(130) S(130) CO[CH]OC([O])O 106.08
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(131) S(131) COC([O])O[CH]O 106.08
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(132) S(132) CO[CH]OO[CH]O 106.08
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(133) S(133) COC1OOC1O 106.08
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(134) S(134) COC1OC(O)O1 106.08
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(135) S(135) COCOOC=O 106.08
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(136) S(136) COC(O)OC=O 106.08
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.43 44.09 16.55 19.69 29.02 32.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(137) SX(137) OC(O)O[Pt] 63.03
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.44 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(138) SX(138) OOC(O)[Pt] 63.03
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.24 50.71 20.13 26.58 35.01 38.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(139) SX(139) O=CC(O)O[Pt] 75.04
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.80 45.68 19.82 28.08 37.62 41.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(140) SX(140) O=COC(O)[Pt] 75.04
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.99 56.08 20.47 27.53 40.44 44.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(141) SX(141) O=COC(O)O[Pt] 91.04
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.99 52.40 24.67 35.94 46.12 49.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(142) SX(142) O=COOC(O)[Pt] 91.04
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.29 56.30 23.34 31.25 41.12 44.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(143) SX(143) O=C(O)C(O)O[Pt] 91.04
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.92 51.40 24.45 34.51 43.53 46.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(144) SX(144) O=C(O)OC(O)[Pt] 91.04
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.77 52.94 21.46 27.18 41.52 46.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(145) SX(145) COC(O)O[Pt] 77.06
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.80 50.39 24.86 33.94 45.60 50.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(146) SX(146) COOC(O)[Pt] 77.06
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.13 58.97 26.56 35.74 47.73 52.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(147) SX(147) OCOC(O)O[Pt] 93.06
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.17 56.42 29.97 42.43 51.70 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(148) SX(148) OCOOC(O)[Pt] 93.06
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(149) S(149) COC([O])C([O])OC 120.10
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(150) S(150) CO[CH]OC([O])OC 120.10
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(151) S(151) CO[CH]OO[CH]OC 120.10
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(152) S(152) COC1OOC1OC 120.10
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(153) S(153) COC1OC(OC)O1 120.10
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.45 40.87 20.53 28.84 38.63 43.70
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(154) SX(154) COC(O)[Pt] 61.06
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.79 48.95 24.97 33.92 45.42 50.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(155) SX(155) COC([Pt])OO 77.06
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.58 58.18 24.98 34.17 47.41 53.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(156) SX(156) COC(C=O)O[Pt] 89.07
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.13 53.15 24.76 35.53 50.27 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(157) SX(157) COC([Pt])OC=O 89.07
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.33 63.56 25.28 35.10 52.88 59.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(158) SX(158) COC(O[Pt])OC=O 105.07
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.33 59.88 29.60 43.40 58.70 63.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(159) SX(159) COC([Pt])OOC=O 105.07
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.63 63.77 28.19 38.83 53.52 59.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(160) SX(160) COC(O[Pt])C(=O)O 105.07
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.25 58.88 29.38 41.96 56.13 61.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(161) SX(161) COC([Pt])OC(=O)O 105.07
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.10 59.04 26.38 34.66 54.02 61.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(162) SX(162) COC(OC)O[Pt] 91.09
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.14 57.86 29.69 41.52 58.02 64.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(163) SX(163) COOC([Pt])OC 91.09
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.46 66.44 31.51 43.23 60.20 66.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(164) SX(164) COC(O[Pt])OCO 107.09
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.50 63.89 34.89 49.89 64.24 70.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(165) SX(165) COC([Pt])OOCO 107.09
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.80 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(168) SX(168) OC(O)=[Pt] 46.03
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O)
 HO2X(170) HO2X(170) OO[Pt] 33.01
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.55 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR)
 CHO3X(171) CHO3X(171) O=COO[Pt] 61.02
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.96 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR)
 SX(172) SX(172) COO[Pt] 47.03
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.85 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR)
 SX(173) SX(173) OCOO[Pt] 63.03
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.01 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 CHO2X(174) CHO2X(174) OOC#[Pt] 45.02
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.96 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(175) SX(175) OOC=[Pt] 46.03
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(176) CH2O3(176) O=COO 62.02
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(177) CH2O3(177) O=C(O)O 62.02
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.58 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(178) SX(178) OOC(O)=[Pt] 62.02
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(179) CH4O2(179) COO 48.04
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(180) CH4O3(180) OCOO 64.04
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.93 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO)
 SX(181) SX(181) O=CC(=O)[Pt] 57.03
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.76 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(182) SX(182) O=COC#[Pt] 57.03
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.63 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(183) SX(183) O=COOC#[Pt] 73.03
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.64 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(184) SX(184) O=C(O)C(=O)[Pt] 73.03
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.28 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(185) SX(185) O=C(O)OC#[Pt] 73.03
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.26 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(187) SX(187) COOC#[Pt] 59.04
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.17 32.97 18.17 26.24 33.66 36.35
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(188) SX(188) O=C([Pt])CO 59.04
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.17 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(189) SX(189) O=C([Pt])OCO 75.04
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.63 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(190) SX(190) OCOOC#[Pt] 75.04
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.74 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(191) SX(191) CC(=O)O[Pt] 59.04
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.87 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(192) SX(192) O=C(CO)O[Pt] 75.04
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(193) S(193) O=CC=O 58.04
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.70 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(194) SX(194) O=COC=[Pt] 58.04
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.76 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(195) SX(195) O=COOC=[Pt] 74.04
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(196) S(196) O=CC(=O)O 74.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.53 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(197) SX(197) O=C(O)OC=[Pt] 74.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.93 30.37 18.69 29.17 34.93 37.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(198) SX(198) O=COC(O)=[Pt] 74.04
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.41 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(199) SX(199) COOC=[Pt] 60.05
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(200) SX(200) OCOOC=[Pt] 76.05
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.12 37.09 23.54 37.03 43.44 45.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(201) SX(201) O=COOC(O)=[Pt] 90.03
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(202) S(202) O=C(O)C(=O)O 90.03
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.05 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(203) SX(203) O=C(O)OC(O)=[Pt] 90.03
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(204) S(204) COC(=O)O 76.05
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 35.08 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(205) SX(205) COOC(O)=[Pt] 76.05
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(206) S(206) O=C(O)OCO 92.05
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.30 41.11 28.85 43.52 49.03 51.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(207) SX(207) OCOOC(O)=[Pt] 92.05
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.61 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(208) SX(208) CCO[Pt] 45.06
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.84 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(209) SX(209) COC[Pt] 45.06
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.81 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(210) SX(210) OCCO[Pt] 61.06
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.31 33.30 23.57 30.67 39.44 43.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(211) SX(211) OCOC[Pt] 61.06
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(212) S(212) COOC 62.07
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(213) COOCO(213) COOCO 78.07
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(214) S(214) OCOOCO 94.07
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.27 44.46 19.66 26.74 37.91 42.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(215) SX(215) CC(O)O[Pt] 61.06
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.76 55.18 23.96 31.36 42.29 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(216) SX(216) OCC(O)O[Pt] 77.06
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.93 48.56 25.56 36.58 44.62 49.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(217) SX(217) OCOC(O)[Pt] 77.06
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.09 62.66 28.85 38.84 54.79 61.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(218) SX(218) COC(CO)O[Pt] 91.09
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.27 56.04 30.48 44.05 57.15 63.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(219) SX(219) COC([Pt])OCO 91.09
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.56 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(220) SX(220) OCOC#[Pt] 59.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.54 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(221) SX(221) OCOC=[Pt] 60.05
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.07 33.25 24.44 37.67 41.96 44.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(222) SX(222) OCOC(O)=[Pt] 76.05
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(223) COCO(223) COCO 62.07
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(224) OCOCO(224) OCOCO 78.07
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(225) OCCO(225) OCCO 62.07
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.61 51.93 24.48 34.32 50.35 57.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(226) SX(226) COC(C)O[Pt] 75.09
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.90 48.63 25.36 35.59 51.03 57.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(227) SX(227) COC([Pt])OC 75.09
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.92 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(228) SX(228) COC#[Pt] 43.04
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.98 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(230) SX(230) COC=[Pt] 44.05
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(231) S(231) CC(=O)O 60.05
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.70 27.23 19.30 29.22 35.70 39.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(232) SX(232) COC(O)=[Pt] 60.05
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(233) DME(233) COC 46.07
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(235) C2H6(235) CC 30.07
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.62 53.83 22.87 30.71 41.46 45.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(237) SX(237) O=C(O[Pt])C(O)O 91.04
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.75 54.65 22.53 30.25 41.03 44.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(238) SX(238) O=C([Pt])OC(O)O 91.04
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.45 47.08 24.96 31.85 42.99 47.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(239) SX(239) OC(O)CO[Pt] 77.06
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.73 45.75 23.76 31.00 42.21 46.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(240) SX(240) OC(O)OC[Pt] 77.06
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.04 64.06 27.71 36.05 46.91 51.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(241) SX(241) OC(O)C(O)O[Pt] 93.06
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.51 62.17 27.93 36.20 46.92 51.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(242) SX(242) OC(O)OC(O)[Pt] 93.06
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.38 71.54 32.69 43.46 59.42 66.03
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(243) SX(243) COC(O[Pt])C(O)O 107.09
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.85 69.64 32.91 43.60 59.43 65.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(244) SX(244) COC([Pt])OC(O)O 107.09
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.68 75.60 18.13 22.15 29.47 32.68
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH)
 CH4O3(245) CH4O3(245) OC(O)O 64.04
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.59 46.83 21.13 27.86 35.92 39.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(246) SX(246) O=C([Pt])C(O)O 75.04
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.05 22.58 23.32 27.89 33.58 35.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(247) SX(247) OC(O)OC#[Pt] 75.04
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.46 82.60 20.53 27.18 36.10 39.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-OdCsH)
 S(248) S(248) O=CC(O)O 76.05
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.12 45.96 24.38 30.43 38.86 41.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(249) SX(249) OC(O)OC=[Pt] 76.05
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.51 88.19 23.75 31.85 42.21 46.30
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs)
 S(250) S(250) O=C(O)C(O)O 92.05
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.65 46.86 26.82 37.22 44.34 46.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(251) SX(251) OC(=[Pt])OC(O)O 92.05
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.02 85.26 22.49 29.83 41.96 47.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH)
 S(252) S(252) COC(O)O 78.07
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.38 91.29 28.21 38.03 48.32 52.76
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH)
 S(253) S(253) OCOC(O)O 94.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.65 86.79 24.76 32.58 42.95 48.22
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
 S(254) S(254) OCC(O)O 78.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.17 76.06 20.49 27.93 38.57 43.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH)
 S(255) S(255) CC(O)O 62.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.93 94.29 28.54 37.26 47.57 52.40
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH)
 S(256) S(256) OC(O)C(O)O 94.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.13 55.40 7.65 6.91 7.50 7.62
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CdCdJ2_triplet)
 CO(258) CO(258) [C]=O 28.01
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.83 58.32 10.19 12.15 14.94 16.48
Thermo library: DFT_QCI_thermo
 CH2O(259) CH2O(259) [CH]O 30.03
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.20 77.58 17.16 21.03 25.51 27.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
 C2HO3(261) C2HO3(261) O=[C]OC=O 73.03
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.92 75.39 17.33 21.57 26.81 28.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C2HO3(262) C2HO3(262) [O]C(=O)C=O 73.03
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.26 70.09 15.73 21.72 29.31 32.63
Thermo library: DFT_QCI_thermo
 S(263) S(263) [O]CC=O 59.04
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.16 78.41 20.24 26.69 34.60 37.60
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO)
 S(264) S(264) O=CO[CH]O 75.04
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.38 84.60 18.96 24.48 32.22 35.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ)
 S(265) S(265) [O]C(O)C=O 75.04
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.49 85.88 25.07 34.28 47.02 52.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO)
 S(266) S(266) CO[CH]OC=O 89.07
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.72 92.07 23.89 31.96 44.72 50.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)
 S(267) S(267) COC([O])C=O 89.07
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.90 63.13 12.83 17.00 22.33 24.68
Thermo library: DFT_QCI_thermo + radical(OCJC=O)
 C2HO2(268) C2HO2(268) O=C1[CH]O1 57.03
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(269) C2O2(269) O=C=C=O 56.02
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.60 61.18 14.16 16.02 18.56 19.55
Thermo library: primaryThermoLibrary
 OCCO(270) OCCO(270) [O]C#C[O] 56.02
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.88 58.85 11.81 13.91 16.59 17.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCCO(271) HCCO(271) [CH]=C=O 41.03
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.06 70.53 14.93 19.50 23.78 25.05
Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(OCJC=O) +
radical(CsCJ=O)
 C2HO2(272) C2HO2(272) [O][CH][C]=O 57.03
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.40 68.89 12.11 17.06 22.17 24.23
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclobutene) +
radical(C=CJO)
 C2HO2(273) C2HO2(273) [C]1=COO1 57.03
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.31 65.75 14.25 17.46 21.49 23.23
Thermo library: DFT_QCI_thermo
 OCCOH(274) OCCOH(274) [O]C#CO 57.03
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.76 33.30 14.96 19.25 24.22 26.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(275) SX(275) O=C=CO[Pt] 57.03
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.02 69.91 16.49 22.24 27.57 29.24
Thermo library: DFT_QCI_thermo + radical(OCJC=O) + radical(CsCJ=O)
 S(276) S(276) O=[C][CH]O 58.04
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.94 70.49 15.21 20.82 26.43 28.40
Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(CsCJ=O)
 S(277) S(277) [O]C[C]=O 58.04
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.91 77.31 13.04 17.93 25.41 27.44
Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=CJO)
 S(278) S(278) [O]C=[C]O 58.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.83 70.34 12.09 18.04 26.71 28.88
Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)
 S(279) S(279) [O]C=C[O] 58.04
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
 S(280) S(280) O=C=CO 58.04
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.62 77.89 20.46 25.94 32.96 35.60
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O)
 C3HO3(281) C3HO3(281) O=[C]C(=O)C=O 85.04
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.42 75.97 22.85 28.74 33.49 35.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-OdOsH) + missing(Cdd-
CdO2d) + radical((O)CJOC)
 C3HO3(282) C3HO3(282) O=[C]OC=C=O 85.04
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.11 94.35 23.17 28.25 36.88 39.87
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CCOJ) + radical(C=OCCJ=O)
 C3HO4(283) C3HO4(283) [O]C(=O)C([O])[C]=O 101.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.84 90.75 24.37 31.44 37.60 38.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CCsJOC(O)) + radical(CsCJ=O)
 C3HO4(284) C3HO4(284) [O]C(=O)O[CH][C]=O 101.04
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.92 95.31 23.00 29.16 37.04 39.56
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCOJ) +
radical(CsCJ=O) + radical((O)CJOC)
 C3HO4(285) C3HO4(285) [O]C([C]=O)O[C]=O 101.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.69 89.74 25.77 34.46 42.61 44.27
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(OCJC=O)
+ radical(CsCJ=O) + radical((O)CJOC)
 C3HO4(286) C3HO4(286) O=[C][CH]OO[C]=O 101.04
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.52 90.92 24.52 29.91 36.35 37.94
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH) +
radical((O)CJOC)
 C3HO4(287) C3HO4(287) O=[C]OC(=O)C=O 101.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.27 90.80 24.85 29.72 35.62 37.09
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C3HO4(288) C3HO4(288) [O]C(=O)C(=O)C=O 101.04
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.84 93.04 23.26 29.10 35.39 37.02
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH) +
radical(OC=OCJ=O)
 C3HO4(289) C3HO4(289) O=[C]C(=O)OC=O 101.04
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.95 83.67 24.39 31.10 39.07 41.49
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O)
 C3HO4(290) C3HO4(290) O=[C]C(=O)C(=O)O 101.04
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.25 84.52 27.28 34.28 38.69 39.26
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsCsCs) +
group(Cds-O2d(Cds-Cds)H) + radical(C=OCOJ) + radical(C=COJ) + radical(C=COJ)
 C3HO4(291) C3HO4(291) [O]C([O])=C([O])C=O 101.04
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.92 89.59 25.14 32.76 38.44 39.67
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) + radical(OC=OOJ) + radical(C=CJO)
 C3HO4(292) C3HO4(292) [O]C=[C]OC([O])=O 101.04
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.11 83.69 27.31 34.79 39.99 41.24
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=COJ) + radical((O)CJOC)
 C3HO4(293) C3HO4(293) [O]C=C([O])O[C]=O 101.04
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.74 92.83 25.37 34.76 41.31 43.33
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO) + radical((O)CJOC)
 C3HO4(294) C3HO4(294) [O]C=[C]OO[C]=O 101.04
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.96 86.02 25.21 33.97 40.79 42.86
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-OdOsH) + missing(Cdd-CdO2d) + radical((O)CJOC)
 C3HO4(295) C3HO4(295) O=[C]OOC=C=O 101.04
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.62 82.78 24.89 32.11 37.70 39.28
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-
OdOsOs) + missing(Cdd-CdO2d) + radical(OC=OOJ)
 C3HO4(296) C3HO4(296) [O]C(=O)OC=C=O 101.04
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.87 93.43 23.15 31.19 39.43 41.57
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-OdOsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 C3HO4(297) C3HO4(297) O=C=[C]OOC=O 101.04
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.46 89.10 25.39 32.44 37.96 39.12
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + missing(O2d-Cdd) + group(Cds-OdOsOs) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 C3HO4(298) C3HO4(298) O=C=[C]OC(=O)O 101.04
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.68 78.47 18.84 25.15 34.22 38.03
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(299) S(299) [O]CC(=O)O 75.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.41 97.46 21.92 28.01 37.20 41.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(C=OCOJ)
+ radical(CCOJ) + radical(CCCJ=O)
 S(300) S(300) [O]CC([O])[C]=O 87.05
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.69 83.92 24.56 34.84 41.98 45.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(301) S(301) [O][C]=COC[O] 87.05
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.08 94.78 22.94 29.13 37.89 41.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CsJOCH3) + radical(CsCJ=O)
 S(302) S(302) [CH2]OC([O])[C]=O 87.05
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.98 87.94 25.04 32.62 42.29 45.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJC=O) +
radical(CsJOOC) + radical(CsCJ=O)
 S(303) S(303) [CH2]OO[CH][C]=O 87.05
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.58 79.59 20.54 28.46 38.98 43.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
ring(12dioxetane) + radical(CCCJ=O)
 S(304) S(304) O=[C]C1COO1 87.05
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.66 76.35 19.68 31.09 40.99 44.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + ring(Cyclobutane) +
radical(CsCJ=O)
 S(305) S(305) O=[C]C1OCO1 87.05
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.24 82.75 23.12 30.89 40.89 43.90
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CsJOC(O)C)
 S(306) S(306) [CH2]OC(=O)C=O 87.05
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.34 85.50 22.70 29.67 38.99 42.89
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ)
 S(307) S(307) [O]CC(=O)C=O 87.05
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.16 87.91 23.33 30.77 39.29 43.56
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=C(C)OJ) + radical(C=COJ)
 S(308) S(308) [O]C=C([O])C[O] 87.05
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.69 83.92 24.56 34.84 41.98 45.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(309) S(309) [O]C=[C]OC[O] 87.05
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.69 82.69 25.23 34.17 40.98 44.02
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COCJ)
 S(310) S(310) [CH2]OC([O])=C[O] 87.05
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.03 91.02 24.71 32.73 41.33 44.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(CsJOOC) + radical(C=CJO)
 S(311) S(311) [CH2]OO[C]=C[O] 87.05
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.11 80.19 16.61 26.79 39.29 47.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + ring(Beta-
Propiolactone) + radical(C=OCOJ)
 S(312) S(312) [O]C1COC1=O 87.05
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.10 79.84 19.14 28.00 39.30 43.44
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclobutane) +
radical(C=OCOJ)
 S(313) S(313) [O]C1OCC1=O 87.05
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.33 84.21 24.50 32.05 40.66 44.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-OsHHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(CsJOOC)
 S(314) S(314) [CH2]OOC=C=O 87.05
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.01 77.11 24.40 34.06 41.46 44.62
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(OCOJ)
 S(315) S(315) [O]COC=C=O 87.05
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.31 91.41 23.28 29.27 38.64 42.43
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-OsHHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(C=CJO)
 S(316) S(316) COO[C]=C=O 87.05
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.90 83.30 25.58 35.13 39.88 42.87
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(C=CJO)
 S(317) S(317) O=C=[C]OCO 87.05
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.87 107.72 25.69 32.68 41.82 45.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ radical(C=OCOJ) + radical(CCOJ) + radical(CCCJ=O)
 S(318) S(318) [O]C(O)C([O])[C]=O 103.05
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.89 98.90 26.95 34.44 44.27 47.35
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(319) S(319) [O][C]=COC([O])O 103.05
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.68 102.83 28.34 35.14 42.94 45.98
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(OCJO) + radical(CsCJ=O)
 S(320) S(320) [O]C([C]=O)O[CH]O 103.05
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.89 98.39 30.62 38.56 46.85 49.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(OCJC=O) + radical(OCJO) + radical(CsCJ=O)
 S(321) S(321) O=[C][CH]OO[CH]O 103.05
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 88.47 24.34 33.11 43.69 47.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ ring(12dioxetane) + radical(CCCJ=O)
 S(322) S(322) O=[C]C1OOC1O 103.05
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.24 89.95 22.09 30.72 43.45 46.77
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(CsCJ=O)
 S(323) S(323) O=[C]C1OC(O)O1 103.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.48 91.75 27.53 35.74 45.22 48.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OCJO)
 S(324) S(324) O=CC(=O)O[CH]O 103.05
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.10 97.23 26.11 33.52 43.28 46.96
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCOJ)
 S(325) S(325) [O]C(O)C(=O)C=O 103.05
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.57 90.72 25.49 36.59 48.45 51.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(326) S(326) O=[C]COOC=O 103.05
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.13 95.72 23.98 32.69 44.22 47.71
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(327) S(327) O=[C]C(O)OC=O 103.05
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.89 97.37 27.95 36.13 44.19 47.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-
CdsCsOs) + group(Cds-CdsOsH) + radical(CCOJ) + radical(C=C(C)OJ) +
radical(C=COJ)
 S(328) S(328) [O]C=C([O])C([O])O 103.05
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.89 98.90 26.95 34.44 44.27 47.35
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(329) S(329) [O]C=[C]OC([O])O 103.05
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.30 88.25 31.80 41.29 46.88 48.96
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(OCJO)
 S(330) S(330) [O]C=C([O])O[CH]O 103.05
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.94 101.47 30.25 38.78 45.73 48.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO) + radical(C=CJO)
 S(331) S(331) [O]C=[C]OO[CH]O 103.05
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.39 89.07 20.39 31.46 43.93 51.34
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-
OdCsOs) + ring(Beta-Propiolactone) + radical(C=OCOJ)
 S(332) S(332) [O]C1C(=O)OC1O 103.05
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.85 90.18 22.55 31.88 43.64 47.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsCs) +
ring(Cyclobutane) + radical(C=OCOJ)
 S(333) S(333) [O]C1OC(O)C1=O 103.05
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.76 94.67 30.09 38.04 45.16 48.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) +
missing(Cdd-CdO2d) + radical(OCJO)
 S(334) S(334) O=C=COO[CH]O 103.05
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.59 92.09 26.77 33.65 43.76 46.84
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(OCOJ)
 S(335) S(335) [O]C(O)OC=C=O 103.05
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.34 89.65 26.05 37.21 49.50 52.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(OCJC=O)
 S(336) S(336) O=C[CH]OOC=O 103.05
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.95 95.22 23.25 31.89 44.12 48.20
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCOJ)
 S(337) S(337) [O]C(C=O)OC=O 103.05
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.72 83.93 29.33 38.91 46.79 49.09
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ)
 S(338) S(338) [O]C=C(O)OC=O 103.05
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.91 97.47 24.66 32.08 41.83 45.88
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
+ radical(C=OCOJ)
 S(339) S(339) [O]CC(=O)OC=O 103.05
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.05 97.44 28.52 37.56 45.14 47.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) +
missing(Cdd-CdO2d) + radical(C=CJO)
 S(340) S(340) O=C=[C]OOCO 103.05
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.48 96.91 27.96 34.70 42.21 45.07
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(C=CJO)
 S(341) S(341) O=C=[C]OC(O)O 103.05
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.88 87.64 22.93 31.80 45.82 52.06
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(342) S(342) COC(=O)C[O] 89.07
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.15 89.43 23.20 33.08 46.43 52.11
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(343) S(343) CC([O])C(=O)O 89.07
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.74 92.80 24.38 32.57 44.19 49.66
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)
 S(344) S(344) CC(=O)C([O])O 89.07
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.21 115.20 30.61 40.17 54.32 60.05
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCOJ) + radical(CCCJ=O)
 S(345) S(345) COC([O])C([O])[C]=O 117.08
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.23 106.37 31.83 41.94 56.76 61.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) +
radical(C=CJO)
 S(346) S(346) COC([O])OC=[C][O] 117.08
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.01 110.31 33.26 42.63 55.44 60.51
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(OCJO) + radical(CsCJ=O)
 S(347) S(347) CO[CH]OC([O])[C]=O 117.08
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.55 105.86 35.54 46.04 59.35 64.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(OCJO) + radical(OCJC=O) + radical(CsCJ=O)
 S(348) S(348) CO[CH]OO[CH][C]=O 117.08
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.05 95.94 29.19 40.67 56.16 61.91
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsH) + ring(12dioxetane) + radical(CCCJ=O)
 S(349) S(349) COC1OOC1[C]=O 117.08
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.58 97.43 26.94 38.30 55.85 61.42
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + ring(Cyclobutane) + radical(CsCJ=O)
 S(350) S(350) COC1OC([C]=O)O1 117.08
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.81 99.22 32.46 43.22 57.72 63.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(OCJO)
 S(351) S(351) CO[CH]OC(=O)C=O 117.08
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.43 104.70 31.03 41.00 55.78 61.48
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ)
 S(352) S(352) COC([O])C(=O)C=O 117.08
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.22 104.85 32.85 43.67 56.64 62.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CCOJ) +
radical(C=C(C)OJ) + radical(C=COJ)
 S(353) S(353) COC([O])C([O])=C[O] 117.08
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.23 106.37 31.83 41.94 56.76 61.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) +
radical(C=CJO)
 S(354) S(354) COC([O])O[C]=C[O] 117.08
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.63 95.72 36.63 48.94 59.17 63.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cs-OsHHH)
+ group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) +
radical(OCJO)
 S(355) S(355) CO[CH]OC([O])=C[O] 117.08
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.60 108.95 35.15 46.34 58.18 63.08
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO)
+ radical(C=CJO)
 S(356) S(356) CO[CH]OO[C]=C[O] 117.08
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.73 96.55 25.32 38.92 56.46 65.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(C=OCOJ)
 S(357) S(357) COC1OC(=O)C1[O] 117.08
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.19 97.65 27.52 39.35 56.28 61.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsCs) + ring(Cyclobutane) + radical(C=OCOJ)
 S(358) S(358) COC1OC([O])C1=O 117.08
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.10 102.14 35.00 45.55 57.65 62.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJO)
 S(359) S(359) CO[CH]OOC=C=O 117.08
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.92 99.57 31.68 41.14 56.26 61.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCOJ)
 S(360) S(360) COC([O])OC=C=O 117.08
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.62 104.91 33.37 45.14 57.57 62.48
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 S(361) S(361) COCOO[C]=C=O 117.08
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.82 105.76 32.87 42.19 54.71 59.59
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 S(362) S(362) COC(O)O[C]=C=O 117.08
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.24 93.67 28.12 40.21 52.01 57.64
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ)
 S(363) S(363) [O]CC(=O)OCO 105.07
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.08 98.10 29.05 40.33 51.07 55.88
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(C=OCOJ)
 S(364) S(364) [O]C(C=O)OCO 105.07
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.63 100.16 27.48 37.68 50.93 56.54
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ)
 S(365) S(365) [O]C(CO)C(=O)O 105.07
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.70 102.09 29.21 38.12 49.34 54.43
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs)
+ radical(C=OCOJ)
 S(366) S(366) [O]C(O)C(=O)CO 105.07
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.61 84.98 21.88 28.89 36.55 38.65
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H) + radical(CsCJ=O)
 S(367) S(367) O=[C][CH]OC=O 86.05
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.81 89.23 21.91 26.99 34.09 37.31
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O)
 S(368) S(368) [O]C([C]=O)C=O 86.05
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.44 81.20 21.67 26.98 34.42 37.41
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H)
 S(369) S(369) O=CC(=O)C=O 86.05
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.86 83.81 22.46 30.32 37.24 39.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH)
+ radical(C=COJ) + radical(C=CJO)
 S(370) S(370) [O]C=[C]OC=O 86.05
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.09 77.22 24.53 32.51 37.44 38.88
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) +
radical(C=OCOJ) + radical(C=COJ)
 S(371) S(371) [O]C=C([O])C=O 86.05
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.56 77.00 22.31 29.52 36.76 39.14
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-OdOsH) + missing(Cdd-
CdO2d)
 S(372) S(372) O=C=COC=O 86.05
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.69 113.82 26.78 34.86 42.77 46.21
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCOJ) + radical(CCCJ=O) +
radical(CCCJ=O)
 S(373) S(373) [O]C([C]=O)C([O])[C]=O 114.06
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.19 105.26 29.75 39.23 46.76 49.21
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH)
+ group(Cds-CdsOsH) + radical(C=OCOJ) + radical(C=COJ) + radical(CsCJ=O) +
radical(C=CJO)
 S(374) S(374) [O][C]=COC([O])[C]=O 114.06
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.80 104.02 30.75 39.28 49.53 52.24
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(OCJC=O) + radical(OCJC=O) + radical(CsCJ=O) +
radical(CsCJ=O)
 S(375) S(375) O=[C][CH]OO[CH][C]=O 114.06
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.52 94.86 24.99 34.72 44.92 48.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + ring(12dioxetane) + radical(CCCJ=O) + radical(CCCJ=O)
 S(376) S(376) O=[C]C1OOC1[C]=O 114.06
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.12 93.13 23.67 33.71 46.46 49.28
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(CsCJ=O) + radical(CsCJ=O)
 S(377) S(377) O=[C]C1OC([C]=O)O1 114.06
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.10 98.32 29.11 37.88 47.31 49.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(CCsJOC(O)) + radical(CsCJ=O)
 S(378) S(378) O=[C][CH]OC(=O)C=O 114.06
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.53 101.86 29.05 36.05 45.14 48.46
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCOJ) + radical(C=OCCJ=O)
 S(379) S(379) [O]C([C]=O)C(=O)C=O 114.06
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.78 96.61 29.18 35.19 43.20 46.48
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H)
 S(380) S(380) O=CC(=O)C(=O)C=O 114.06
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.67 104.85 29.12 38.17 45.28 48.43
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsOs) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=C(C)OJ) +
radical(C=COJ) + radical(CCCJ=O)
 S(381) S(381) [O]C=C([O])C([O])[C]=O 114.06
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.19 105.26 29.75 39.23 46.76 49.21
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH)
+ group(Cds-CdsOsH) + radical(C=OCOJ) + radical(C=COJ) + radical(C=CJO) +
radical(CsCJ=O)
 S(382) S(382) [O]C=[C]OC([O])[C]=O 114.06
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.08 94.81 33.39 43.42 49.00 50.11
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(C=COJ) +
radical(CCsJOC(O)) + radical(CsCJ=O)
 S(383) S(383) [O]C=C([O])O[CH][C]=O 114.06
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.84 107.11 30.36 39.56 48.38 51.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(OCJC=O) + radical(C=CJO) +
radical(CsCJ=O)
 S(384) S(384) [O]C=[C]OO[CH][C]=O 114.06
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.16 96.84 21.06 33.04 45.26 52.46
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + ring(Beta-Propiolactone) + radical(C=OCOJ) + radical(CCCJ=O)
 S(385) S(385) [O]C1C(=O)OC1[C]=O 114.06
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.28 94.81 25.45 34.48 45.45 49.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(C=OCOJ) + radical(C=OCCJ=O)
 S(386) S(386) [O]C1OC([C]=O)C1=O 114.06
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.15 100.30 30.21 38.80 47.83 50.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJC=O) + radical(CsCJ=O)
 S(387) S(387) O=[C][CH]OOC=C=O 114.06
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.50 98.46 29.51 38.57 46.05 48.81
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) + radical(CsCJ=O)
 S(388) S(388) [O]C([C]=O)OC=C=O 114.06
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.18 97.15 29.79 39.26 48.09 50.51
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-CdsOsH) + group(Cds-O2d(Cds-O2d)H) + radical(C=COJ) + radical(C=CJO)
 S(389) S(389) [O]C=[C]OC(=O)C=O 114.06
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.40 89.84 30.53 40.23 48.08 50.88
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ) + radical(C=COJ)
 S(390) S(390) [O]C=C([O])C(=O)C=O 114.06
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.87 90.34 29.61 38.56 47.45 50.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-O2d(Cds-O2d)H) + missing(Cdd-CdO2d)
 S(391) S(391) O=C=COC(=O)C=O 114.06
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.24 106.64 28.98 36.49 45.84 48.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(CsCJ=O) + radical(C=CJO)
 S(392) S(392) O=[C]COO[C]=C=O 114.06
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.36 104.22 29.52 37.82 45.09 47.72
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(CsCJ=O) + radical(C=CJO)
 S(393) S(393) O=[C]C(O)O[C]=C=O 114.06
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.41 88.96 33.01 43.23 48.90 51.73
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) +
group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=C(C)OJ) + radical(C=C(C)OJ) + radical(C=COJ) + radical(C=COJ)
 S(394) S(394) [O]C=C([O])C([O])=C[O] 114.06
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.62 100.87 30.81 40.60 48.16 50.87
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO)
 S(395) S(395) [O]C=[C]OC([O])=C[O] 114.06
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.89 110.19 30.08 39.63 47.46 50.15
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO)
 S(396) S(396) [O]C=[C]OO[C]=C[O] 114.06
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.93 95.00 23.23 34.16 45.77 49.82
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-O2d(Cds-O2d)Cs)
+ group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane) + radical(C=OCOJ) +
radical(C=OCOJ)
 S(397) S(397) [O]C1C(=O)C(=O)C1[O] 114.06
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.80 92.84 23.19 32.46 44.52 49.24
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsCs) +
ring(Cyclobutane) + radical(C=OCOJ) + radical(C=OCOJ)
 S(398) S(398) [O]C1C(=O)C([O])C1=O 114.06
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.20 103.39 29.86 38.94 46.80 49.72
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=COJ) +
radical(C=CJO)
 S(399) S(399) [O]C=[C]OOC=C=O 114.06
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.50 96.58 29.68 38.23 46.18 49.30
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + missing(O2d-Cdd) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + missing(Cdd-CdO2d)
 S(400) S(400) O=C=COOC=C=O 114.06
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.47 105.56 29.53 37.10 46.89 50.09
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJC=O) + radical(C=CJO)
 S(401) S(401) O=C=[C]OO[CH]C=O 114.06
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.82 103.72 28.79 37.02 44.99 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) + radical(C=CJO)
 S(402) S(402) [O]C(C=O)O[C]=C=O 114.06
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.26 104.33 29.59 37.86 45.07 47.71
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(Cs_P) + radical(C=CJO)
 S(403) S(403) O=C=[C]O[C](O)C=O 114.06
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.91 102.25 28.82 36.22 45.13 48.61
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
+ group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) +
radical(C=CJO)
 S(404) S(404) [O]CC(=O)O[C]=C=O 114.06
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C)
 CHX(405) CHX(405) C#[Pt] 13.02
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.52 27.69 18.19 26.36 34.69 37.74
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJC=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(406) SX(406) O=CC(O)[Pt] 59.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.24 36.79 20.97 28.75 38.76 42.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(407) SX(407) O=C(O)C(O)[Pt] 75.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.61 34.05 22.56 31.14 40.21 44.48
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(409) SX(409) OCC(O)[Pt] 61.06
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.97 46.61 26.27 34.03 43.14 47.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(410) SX(410) OC(O)C(O)[Pt] 77.06
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C)
 CX(411) CX(411) C~[Pt] 12.01
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.43 37.56 14.61 20.85 29.01 31.40
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(412) SX(412) O=CC(O)=[Pt] 58.04
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.14 37.14 24.48 31.38 35.05 36.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(413) SX(413) O=C(O)C(O)=[Pt] 74.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.53 25.29 16.98 23.29 30.40 33.75
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(414) SX(414) CC(O)=[Pt] 44.05
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.47 36.42 22.34 28.64 35.29 38.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(415) SX(415) OCC(O)=[Pt] 60.05
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.76 45.31 26.11 33.34 39.89 42.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(416) SX(416) OC(=[Pt])C(O)O 76.05
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.27 63.74 12.05 16.03 22.78 26.14
Thermo library: DFT_QCI_thermo
 C2H3O(417) C2H3O(417) C[C]=O 43.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
 C2H2O(418) C2H2O(418) C=C=O 42.04
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.15 49.93 23.73 31.73 41.60 44.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(420) SX(420) CC(=O)C(=O)O[Pt] 87.05
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.53 53.80 21.60 29.69 40.56 44.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(421) SX(421) CC(=O)OC(=O)[Pt] 87.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.89 37.72 23.16 32.52 45.11 50.31
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(422) SX(422) CC(=O)CO[Pt] 73.07
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.23 37.26 21.53 31.39 45.42 50.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(423) SX(423) CC(=O)OC[Pt] 73.07
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.60 58.91 25.52 34.68 46.96 52.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
+ radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(424) SX(424) CC(=O)C(O)O[Pt] 89.07
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.49 54.63 24.62 35.45 49.43 55.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(425) SX(425) CC(=O)OC(O)[Pt] 89.07
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.93 66.38 30.40 42.26 59.36 67.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(426) SX(426) COC(O[Pt])C(C)=O 103.10
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.82 62.11 29.57 42.89 62.12 70.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(427) SX(427) COC([Pt])OC(C)=O 103.10
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.80 30.72 18.57 26.87 35.21 38.90
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(428) SX(428) CC(=[Pt])OO 60.05
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.25 40.69 20.52 27.75 37.05 40.89
Gas phase thermo from Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH)
+ group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(429) SX(429) CC(=O)C(=O)[Pt] 71.05
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.51 13.27 20.06 24.69 32.46 35.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(430) SX(430) CC(=O)OC#[Pt] 71.05
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.46 75.59 19.51 26.73 37.85 42.23
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(431) S(431) CC(=O)C=O 72.06
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.10 38.43 21.07 29.72 41.39 45.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(432) SX(432) CC(=O)OC=[Pt] 72.06
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.55 36.32 22.36 31.49 42.59 46.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(433) SX(433) CC(=[Pt])OC=O 72.06
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.02 87.56 21.41 29.18 40.65 45.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
 S(434) S(434) CC(=O)OC=O 88.06
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.91 40.09 24.50 37.74 50.21 54.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(435) SX(435) CC(=[Pt])OOC=O 88.06
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.79 81.38 23.35 31.93 43.94 48.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
 S(436) S(436) CC(=O)C(=O)O 88.06
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.62 39.32 23.49 36.56 46.72 51.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(437) SX(437) CC(=O)OC(O)=[Pt] 88.06
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.67 42.04 26.99 37.92 48.47 51.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(438) SX(438) CC(=[Pt])OC(=O)O 88.06
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 77.72 19.75 28.92 44.56 51.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(439) S(439) COC(C)=O 74.08
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.72 38.07 24.67 35.77 49.59 55.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(440) SX(440) COOC(C)=[Pt] 74.08
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.36 83.75 24.87 37.38 50.66 57.06
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(441) S(441) CC(=O)OCO 90.08
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.08 44.10 29.80 44.23 55.78 60.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(442) SX(442) CC(=[Pt])OOCO 90.08
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.07 80.46 22.60 31.30 43.91 49.68
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(443) S(443) CC(=O)CO 74.08
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.69 39.20 28.09 40.00 49.53 54.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(444) SX(444) CC(=[Pt])OCO 74.08
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.98 70.90 17.50 25.44 38.37 44.72
Thermo library: DFT_QCI_thermo
 C3H6O(445) C3H6O(445) CC(C)=O 58.08
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.95 32.04 23.77 31.95 43.02 48.19
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(446) SX(446) COC(C)=[Pt] 58.08
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.82 90.80 25.93 35.29 48.05 53.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(447) S(447) CC(=O)C(O)O 90.08
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.27 52.81 30.46 39.62 51.82 56.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(448) SX(448) CC(=[Pt])OC(O)O 90.08
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.97 33.59 25.18 35.88 45.15 50.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(449) SX(449) CC(=O)C(O)[Pt] 73.07
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.48 41.32 24.55 32.80 41.06 45.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR)
 SX(450) SX(450) CC(=O)C(O)=[Pt] 72.06
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.82 82.65 24.79 34.77 49.87 56.22
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
 S(451) S(451) CC(=O)C(C)=O 86.09
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.24 45.27 27.17 38.86 54.43 60.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(452) SX(452) CC(=O)OC(C)=[Pt] 86.09
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.27 52.33 10.34 14.58 22.21 26.09
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H4(453) C2H4(453) C=C 28.05
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.86 59.19 12.32 17.02 25.59 30.11
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H5(454) C2H5(454) C[CH2] 29.06
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 66.84 15.77 21.60 31.21 35.96
Thermo library: DFT_QCI_thermo
 C2H5O(455) C2H5O(455) CC[O] 45.06
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.05 68.09 15.78 21.44 30.34 34.86
Thermo library: DFT_QCI_thermo
 C2H5O(456) C2H5O(456) C[CH]O 45.06
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.95 69.42 16.76 21.96 30.34 34.75
Thermo library: DFT_QCI_thermo
 C2H5O(457) C2H5O(457) [CH2]CO 45.06
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.36 19.55 13.70 20.31 30.05 34.84
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C)
 C2H5X(458) C2H5X(458) CC[Pt] 29.06
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.59 36.69 16.38 23.29 33.45 38.52
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(459) SX(459) OCC[Pt] 45.06
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.45 77.80 21.04 30.69 45.76 51.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH)
 S(461) S(461) CCOC=O 74.08
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.18 83.22 21.53 31.18 44.06 49.96
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH)
 S(462) S(462) CC(O)C=O 74.08
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.31 83.35 23.13 30.92 43.62 49.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH)
 S(463) S(463) O=CCCO 74.08
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.73 88.06 24.83 35.34 50.45 56.13
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(464) S(464) CC(O)OC=O 90.08
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.93 88.52 25.29 35.31 50.22 56.44
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH)
 S(465) S(465) O=COCCO 90.08
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.96 87.02 24.57 34.50 49.66 56.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(466) S(466) COC(=O)CO 90.08
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.23 88.81 24.76 35.82 50.20 56.31
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(467) S(467) CC(O)C(=O)O 90.08
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.36 88.94 26.31 35.65 49.70 56.25
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs)
 S(468) S(468) O=C(O)CCO 90.08
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.02 96.66 29.01 40.98 58.82 66.72
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ)
 S(469) S(469) CCOC(=O)C[O] 103.10
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.08 98.85 28.67 41.30 58.86 66.32
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(C=OCOJ)
 S(470) S(470) CCC([O])C(=O)O 103.10
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.86 101.10 29.96 41.19 57.67 65.09
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ)
 S(471) S(471) CCOC([O])C=O 103.10
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.82 102.46 30.86 41.15 56.73 63.94
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsCs) + radical(C=OCOJ)
 S(472) S(472) CCC(=O)C([O])O 103.10
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.86 62.18 15.03 20.48 27.45 31.17
Thermo library: DFT_QCI_thermo
 C2H4O(473) C2H4O(473) C=CO 44.05
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.60 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C)
 C2H4X(474) C2H4X(474) CC=[Pt] 28.05
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.33 54.45 23.94 34.59 49.64 55.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(475) SX(475) CC(O)C(=O)O[Pt] 89.07
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.24 54.30 24.97 35.90 50.24 55.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(476) SX(476) CC(O)OC(=O)[Pt] 89.07
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.16 46.37 26.60 35.82 50.90 58.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(477) SX(477) CC(O)CO[Pt] 75.09
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.22 45.40 26.15 36.72 51.46 57.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(478) SX(478) CC(O)OC[Pt] 75.09
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.76 63.35 29.33 40.03 54.83 61.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(479) SX(479) CC(O)C(O)O[Pt] 91.09
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.00 61.82 30.33 41.89 56.18 62.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(480) SX(480) CC(O)OC(O)[Pt] 91.09
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.09 70.82 34.26 47.54 67.30 76.28
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(481) SX(481) COC(O[Pt])C(C)O 105.11
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.33 69.30 35.17 49.47 68.59 76.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(482) SX(482) COC([Pt])OC(C)O 105.11
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.97 48.32 22.55 32.21 43.29 48.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(483) SX(483) CC(O)C(=O)[Pt] 73.07
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 22.23 24.96 32.34 41.73 45.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(484) SX(484) CC(O)OC#[Pt] 73.07
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.61 45.62 26.72 36.23 47.99 52.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(485) SX(485) CC(O)OC=[Pt] 74.08
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.13 46.51 29.17 43.04 53.34 58.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(486) SX(486) CC(O)OC(O)=[Pt] 90.08
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.50 84.91 25.35 35.47 51.09 58.24
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH)
 S(487) S(487) COC(C)O 76.09
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.87 90.94 30.55 43.87 57.28 63.87
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH)
 S(488) S(488) CC(O)OCO 92.09
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.36 86.07 26.42 36.48 50.98 58.38
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
 S(489) S(489) CC(O)CO 76.09
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.42 74.20 21.72 31.38 46.05 53.53
Thermo library: DFT_QCI_thermo
 C3H8O(490) C3H8O(490) CC(C)O 60.10
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.65 94.95 30.18 41.19 55.56 62.57
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH)
 S(491) S(491) CC(O)C(O)O 92.09
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.69 45.89 27.92 37.94 51.13 57.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(492) SX(492) CC(O)C(O)[Pt] 75.09
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.47 44.59 27.77 37.25 47.88 52.88
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(493) SX(493) CC(O)C(O)=[Pt] 74.08
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.53 91.42 26.95 39.23 56.10 63.79
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(494) S(494) CC(=O)C(C)O 88.11
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.75 52.46 32.81 45.39 61.00 67.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(495) SX(495) CC(=[Pt])OC(C)O 88.11
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.37 92.85 31.87 45.05 63.65 72.72
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH)
 S(496) S(496) CC(O)C(C)O 90.12
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.60 37.80 21.71 29.26 39.66 44.52
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR)
 SX(497) SX(497) CCOO[Pt] 61.06
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.95 37.79 19.09 26.67 38.35 43.86
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO)
 SX(498) SX(498) CCC(=O)[Pt] 57.07
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.10 48.45 24.12 31.97 42.89 48.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(499) SX(499) O=C([Pt])CCO 73.07
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.70 45.62 21.08 31.12 44.20 50.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(500) SX(500) CCOC(=O)[Pt] 73.07
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.99 43.86 21.20 29.83 44.66 50.96
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(501) SX(501) CCC(=O)O[Pt] 73.07
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.47 54.58 25.48 34.39 49.06 55.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(502) SX(502) O=C(CCO)O[Pt] 89.07
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.37 49.69 24.74 35.45 49.31 55.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(503) SX(503) CCOC(=O)O[Pt] 89.07
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.18 56.34 25.38 35.68 48.73 54.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(504) SX(504) O=C([Pt])OCCO 89.07
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.15 50.76 26.03 39.11 54.05 59.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(505) SX(505) CCOOC(=O)[Pt] 89.07
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.62 35.04 22.89 32.29 46.77 53.65
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(506) SX(506) CCCO[Pt] 59.09
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.09 47.62 26.64 35.44 50.69 58.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(507) SX(507) OCCCO[Pt] 75.09
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.33 46.98 25.20 36.73 52.30 59.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(508) SX(508) CCOCO[Pt] 75.09
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.90 34.96 22.21 31.84 46.48 53.22
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(509) SX(509) CCOC[Pt] 59.09
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.58 46.49 25.86 35.96 50.75 58.03
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CsJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(510) SX(510) OCCOC[Pt] 75.09
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.85 48.96 25.37 37.11 54.07 61.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(511) SX(511) CCOOC[Pt] 75.09
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.20 53.88 25.06 35.01 50.28 57.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(512) SX(512) CCC(O)O[Pt] 75.09
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.69 64.60 29.39 39.65 54.61 61.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(513) SX(513) OCCC(O)O[Pt] 91.09
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.91 61.97 27.55 36.35 54.49 61.27
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(514) SX(514) CCOC(O)O[Pt] 91.09
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.71 51.56 26.52 37.27 51.42 58.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(515) SX(515) CCOC(O)[Pt] 75.09
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.20 62.28 30.80 41.89 55.87 62.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(516) SX(516) OCCOC(O)[Pt] 91.09
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.95 59.41 30.95 43.10 58.61 64.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(517) SX(517) CCOOC(O)[Pt] 91.09
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.20 37.63 22.01 31.80 45.99 52.87
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(518) SX(518) CCC(O)[Pt] 59.09
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.62 47.14 27.95 37.62 50.84 57.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(519) SX(519) OCCC(O)[Pt] 75.09
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.39 34.83 22.14 31.32 42.66 47.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(520) SX(520) CCC(O)=[Pt] 58.08
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.40 45.84 27.78 36.92 47.62 52.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(521) SX(521) OCCC(O)=[Pt] 74.08
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.85 36.25 25.39 38.38 48.70 53.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(522) SX(522) CCOC(O)=[Pt] 74.08
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.00 69.94 13.86 18.20 26.77 30.95
Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CJCO)
 C2H4O(523) C2H4O(523) [CH2]C[O] 44.05
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.43 61.85 12.74 17.42 24.06 27.36
Thermo library: DFT_QCI_thermo
 C2H3O(524) C2H3O(524) [CH2]C=O 43.04
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.38 77.74 19.15 26.01 36.78 41.51
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsH) + group(Cds-OdCsH)
 S(526) S(526) O=CCC=O 72.06
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.78 82.72 22.13 28.17 37.43 41.37
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)
 S(527) S(527) [C-]=[O+]OC=C 72.06
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.22 83.77 22.51 26.85 36.03 39.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)
 S(528) S(528) C=C[O+]=[C-]O 72.06
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 84.70 22.33 30.67 42.92 47.81
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH)
 S(529) S(529) O=CCC(=O)O 88.06
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.40 88.96 21.26 29.71 43.16 48.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 S(530) S(530) CC([O])C([O])=O 88.06
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.91 84.56 24.80 33.34 43.46 47.24
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(CCsJOC(O))
 S(531) S(531) C[CH]OC([O])=O 88.06
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.85 87.94 23.36 31.27 43.61 48.41
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCOJ) +
radical((O)CJOC)
 S(532) S(532) CC([O])O[C]=O 88.06
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.97 84.23 25.84 36.04 47.76 51.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOOC) +
radical((O)CJOC)
 S(533) S(533) C[CH]OO[C]=O 88.06
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.91 82.69 23.19 34.75 46.53 50.82
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-
OdOsH)
 S(534) S(534) C=COOC=O 88.06
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.49 78.36 25.47 35.94 45.14 48.34
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH)
 S(535) S(535) C=COC(=O)O 88.06
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.26 85.35 23.20 31.38 44.86 51.27
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ)
 S(536) S(536) CC([O])C[O] 74.08
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.16 81.20 24.92 34.45 46.41 51.65
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CCsJOCs)
 S(537) S(537) C[CH]OC[O] 74.08
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.85 87.41 23.00 31.32 44.58 50.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3)
 S(538) S(538) [CH2]OC(C)[O] 74.08
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.32 82.43 25.09 34.21 47.49 53.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOOC) +
radical(CsJOOC)
 S(539) S(539) [CH2]OO[CH]C 74.08
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.37 69.72 21.53 30.81 45.64 52.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane)
 S(540) S(540) CC1COO1 74.08
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 68.69 20.46 33.83 47.11 52.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(541) S(541) CC1OCO1 74.08
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.72 80.67 23.37 32.76 45.98 51.60
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(542) S(542) C=COOC 74.08
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.94 72.56 25.64 38.67 47.04 52.10
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(543) S(543) C=COCO 74.08
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.02 95.61 26.99 36.07 49.48 55.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CCOJ)
 S(544) S(544) CC([O])C([O])O 90.08
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.74 96.19 26.22 34.50 48.48 53.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-CsHHH) +
radical(OCOJ) + radical(CCsJOCs)
 S(545) S(545) C[CH]OC([O])O 90.08
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.61 95.46 28.71 37.25 49.52 54.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CCOJ) + radical(OCJO)
 S(546) S(546) CC([O])O[CH]O 90.08
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.23 92.88 30.70 40.16 52.04 57.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CCsJOOC) + radical(OCJO)
 S(547) S(547) C[CH]OO[CH]O 90.08
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.66 78.61 25.33 35.48 50.29 56.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
ring(12dioxetane)
 S(548) S(548) CC1OOC1O 90.08
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.85 82.30 22.88 33.37 49.72 55.06
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cs-CsHHH) +
ring(Cyclobutane)
 S(549) S(549) CC1OC(O)O1 90.08
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.64 84.52 25.88 38.55 54.20 60.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(550) S(550) CCOOC=O 90.08
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.09 86.70 28.49 41.24 52.10 57.24
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(551) S(551) C=COOCO 90.08
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.52 86.16 28.04 38.20 49.49 54.25
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(552) S(552) C=COC(O)O 90.08
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.36 103.09 31.89 43.54 61.98 69.96
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CC(C)OJ) + radical(CCOJ)
 S(553) S(553) COC([O])C(C)[O] 104.10
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.08 103.66 32.19 41.54 61.15 68.41
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CCsJOCs)
 S(554) S(554) C[CH]OC([O])OC 104.10
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.94 102.93 33.62 44.73 62.02 69.37
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(OCJO)
 S(555) S(555) CO[CH]OC(C)[O] 104.10
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.89 100.36 35.61 47.63 64.54 71.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CCsJOOC) + radical(OCJO)
 S(556) S(556) C[CH]OO[CH]OC 104.10
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.99 86.08 30.13 43.04 62.77 71.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(557) S(557) COC1OOC1C 104.10
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.18 89.77 27.81 40.91 62.19 69.66
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(558) S(558) COC1OC(C)O1 104.10
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.42 94.17 33.42 48.70 64.65 71.74
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-CdsOsH)
+ group(Cds-CdsHH)
 S(559) S(559) C=COOCOC 104.10
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.86 95.02 32.92 45.72 62.02 68.75
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsHH)
 S(560) S(560) C=COC(O)OC 104.10
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.09 43.19 19.13 27.44 39.11 44.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(561) SX(561) CC([Pt])OO 61.06
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.72 38.93 24.17 32.85 44.82 50.13
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(562) SX(562) CC(C=O)O[Pt] 73.07
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.29 37.68 23.10 33.05 45.65 50.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(563) SX(563) CC([Pt])OC=O 73.07
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.84 55.08 24.01 34.16 49.78 55.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(564) SX(564) CC(O[Pt])OC=O 89.07
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.74 52.53 24.88 38.21 54.08 59.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CCsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(565) SX(565) CC([Pt])OOC=O 89.07
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.70 48.82 25.35 35.75 49.81 55.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 SX(566) SX(566) CC(O[Pt])C(=O)O 89.07
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.58 43.40 27.70 39.37 51.78 56.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(CCsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(567) SX(567) CC([Pt])OC(=O)O 89.07
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 50.51 25.08 36.23 53.57 60.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(568) SX(568) COOC(C)[Pt] 75.09
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.97 57.96 29.72 42.64 56.65 62.96
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(569) SX(569) CC(O[Pt])OCO 91.09
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.92 56.54 30.18 44.70 59.63 66.23
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(570) SX(570) CC([Pt])OOCO 91.09
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.04 43.83 27.31 37.44 51.58 58.56
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CC(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(571) SX(571) CC(CO)O[Pt] 75.09
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.88 39.91 28.47 41.27 52.85 59.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CCsJOCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(572) SX(572) CC([Pt])OCO 75.09
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.21 31.92 22.96 32.33 46.58 53.49
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(573) SX(573) CC(C)O[Pt] 59.09
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.25 34.44 22.27 31.84 46.03 52.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(574) SX(574) COC(C)[Pt] 59.09
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.32 52.72 31.08 42.14 56.17 62.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 SX(575) SX(575) CC(O[Pt])C(O)O 91.09
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.46 53.52 30.84 40.89 55.14 61.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(576) SX(576) CC([Pt])OC(O)O 91.09
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.68 78.78 22.24 30.88 42.24 47.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H)
 S(577) S(577) C[CH]OC=O 73.07
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.17 79.54 22.07 30.11 41.57 46.57
Thermo library: DFT_QCI_thermo
 S(578) S(578) CC([O])C=O 73.07
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.54 103.09 28.08 38.19 50.53 56.07
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(CC(C)OJ) + radical(C=OCOJ) + radical(CCCJ=O)
 S(579) S(579) CC([O])C([O])[C]=O 101.08
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.34 102.55 29.99 39.06 50.82 55.93
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CCsJOCs) + radical(CsCJ=O)
 S(580) S(580) C[CH]OC([O])[C]=O 101.08
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.26 97.89 30.04 41.44 53.17 58.12
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CJO)
 S(581) S(581) CC([O])OC=[C][O] 101.08
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.14 98.52 30.84 40.88 54.72 59.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH)
+ radical(CCsJOOC) + radical(OCJC=O) + radical(CsCJ=O)
 S(582) S(582) C[CH]OO[CH][C]=O 101.08
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.57 86.37 25.97 37.07 51.57 57.62
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsH) + ring(12dioxetane) + radical(CCCJ=O)
 S(583) S(583) CC1OOC1[C]=O 101.08
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.73 88.23 24.43 36.45 52.52 57.74
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(CsCJ=O)
 S(584) S(584) CC1OC([C]=O)O1 101.08
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.17 92.12 29.49 39.84 53.09 58.11
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(CCsJOC(O))
 S(585) S(585) C[CH]OC(=O)C=O 101.08
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.81 96.47 27.10 37.50 51.43 56.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCOJ)
 S(586) S(586) CC([O])C(=O)C=O 101.08
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.20 95.89 29.06 39.97 53.23 57.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-
CdsHH) + radical(CsCJ=O)
 S(587) S(587) C=COOC[C]=O 101.08
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.40 93.47 29.60 41.30 52.31 56.92
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH) +
radical(CsCJ=O)
 S(588) S(588) C=COC(O)[C]=O 101.08
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.48 94.08 29.65 41.76 52.77 58.21
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-
CdsCsOs) + group(Cds-CdsOsH) + radical(CC(C)OJ) + radical(C=C(C)OJ) +
radical(C=COJ)
 S(589) S(589) CC([O])C([O])=C[O] 101.08
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.99 88.62 33.82 45.33 54.85 58.44
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs)
+ group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(CCsJOC(O))
 S(590) S(590) C[CH]OC([O])=C[O] 101.08
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.26 97.89 30.04 41.44 53.17 58.12
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CJO)
 S(591) S(591) CC([O])O[C]=C[O] 101.08
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.19 101.60 30.44 41.10 53.65 58.90
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(CCsJOOC) + radical(C=CJO)
 S(592) S(592) C[CH]OO[C]=C[O] 101.08
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.11 86.98 22.03 35.40 51.86 61.55
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + ring(Beta-Propiolactone) + radical(C=OCOJ)
 S(593) S(593) CC1OC(=O)C1[O] 101.08
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.57 89.42 23.51 35.92 51.54 57.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-
OdCsCs) + ring(Cyclobutane) + radical(C=OCOJ)
 S(594) S(594) CC1OC([O])C1=O 101.08
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.49 94.80 30.27 40.38 53.03 58.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(CCsJOOC)
 S(595) S(595) C[CH]OOC=C=O 101.08
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.43 91.08 29.90 40.63 52.76 57.61
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(CCOJ)
 S(596) S(596) CC([O])OC=C=O 101.08
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.17 100.44 29.37 38.46 51.60 57.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(C=CJO)
 S(597) S(597) CCOO[C]=C=O 101.08
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.97 96.56 30.32 40.48 51.32 56.12
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(C=CJO)
 S(598) S(598) CC(O)O[C]=C=O 101.08
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.43 94.82 29.59 40.63 54.21 59.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-
CdsHH) + radical(OCJC=O)
 S(599) S(599) C=COO[CH]C=O 101.08
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.22 92.98 28.88 40.50 52.22 57.37
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH) +
radical(C=OCOJ)
 S(600) S(600) C=COC([O])C=O 101.08
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.30 93.59 29.67 41.35 52.30 56.90
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH) +
radical(Cs_P)
 S(601) S(601) C=CO[C](O)C=O 101.08
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.95 91.51 28.93 39.66 52.52 57.75
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH)
+ group(Cds-CdsHH) + radical(C=OCOJ)
 S(602) S(602) C=COC(=O)C[O] 101.08
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.01 51.43 27.56 39.15 55.74 63.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 SX(603) SX(603) CC(=O)C(C)O[Pt] 87.10
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.15 46.63 27.88 40.31 57.74 65.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsOs) + radical(CCsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(604) SX(604) CC(=O)OC(C)[Pt] 87.10
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.04 52.00 32.75 46.01 64.24 72.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 SX(605) SX(605) CC(O)C(C)O[Pt] 89.11
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.95 53.17 33.22 46.62 64.38 72.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(606) SX(606) CC(O)OC(C)[Pt] 89.11
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.61 89.60 29.42 41.49 58.32 65.93
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ) + radical(CC(C)OJ)
 S(607) S(607) CC([O])C(C)[O] 88.11
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.59 95.18 30.38 41.17 57.39 64.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ)
+ radical(CCsJOCs)
 S(608) S(608) C[CH]OC(C)[O] 88.11
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.48 93.01 30.90 42.49 59.90 67.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOOC) + radical(CCsJOOC)
 S(609) S(609) C[CH]OO[CH]C 88.11
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.37 75.13 26.96 39.42 58.24 66.68
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(12dioxetane)
 S(610) S(610) CC1OOC1C 88.11
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.33 77.81 25.20 39.19 58.59 66.19
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
ring(Cyclobutane)
 S(611) S(611) CC1OC(C)O1 88.11
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.87 89.70 29.48 41.90 59.04 66.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(612) S(612) C=COOCC 88.11
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.01 85.82 30.37 44.04 58.43 65.37
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(613) S(613) C=COC(C)O 88.11
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.83 42.42 21.72 28.14 36.44 40.36
Gas phase thermo from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(614) SX(614) O=CCC(=O)[Pt] 71.05
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.53 50.34 21.47 29.53 42.17 47.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(615) SX(615) O=CCC(=O)O[Pt] 87.05
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.53 50.70 21.53 31.10 42.13 46.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(616) SX(616) O=CCOC(=O)[Pt] 87.05
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.23 41.71 22.79 31.48 44.41 49.96
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(617) SX(617) O=CCCO[Pt] 73.07
618.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.93 40.85 22.00 31.37 44.13 49.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOCC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(618) SX(618) O=CCOC[Pt] 73.07
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.71 60.63 26.04 34.40 47.60 53.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(619) SX(619) O=CCC(O)O[Pt] 89.07
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.54 56.64 26.97 37.25 49.36 54.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(620) SX(620) O=CCOC(O)[Pt] 89.07
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.64 43.17 24.60 32.41 43.80 49.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(621) SX(621) O=CCC(O)[Pt] 73.07
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 41.87 24.41 31.76 40.52 44.36
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(622) SX(622) O=CCC(O)=[Pt] 72.06
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.49 42.53 28.52 41.02 59.59 68.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(623) SX(623) CCC(C)O[Pt] 73.11
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.66 42.91 29.46 41.93 59.76 68.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(624) SX(624) CCOC(C)[Pt] 73.11
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.97 53.25 32.75 45.72 63.90 72.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 SX(625) SX(625) CC(CCO)O[Pt] 89.11
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.15 53.63 33.69 46.62 64.06 72.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(626) SX(626) CC([Pt])OCCO 89.11
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.75 60.96 30.52 43.47 63.42 72.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(627) SX(627) CCOC(C)O[Pt] 89.11
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.70 59.54 31.20 45.37 66.61 75.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(628) SX(628) CCOOC(C)[Pt] 89.11
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.99 49.28 29.39 40.56 56.79 64.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
+ radical(CC(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(629) SX(629) CC(CC=O)O[Pt] 87.10
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.49 47.99 29.93 41.89 57.73 64.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
+ radical(CCsJOCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(630) SX(630) CC([Pt])OCC=O 87.10
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.04 68.11 30.95 41.88 60.10 67.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(632) SX(632) COC(CC=O)O[Pt] 103.10
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.88 64.11 31.87 44.75 61.95 68.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(633) SX(633) COC([Pt])OCC=O 103.10
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.43 -2.56 20.51 26.48 32.82 33.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(634) SX(634) O=CCOC#[Pt] 71.05
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.15 40.43 23.43 31.50 41.35 44.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(635) SX(635) O=CCOC=[Pt] 72.06
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.67 41.33 25.84 38.36 46.63 50.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(636) SX(636) O=CCOC(O)=[Pt] 88.06
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.04 79.73 22.11 30.75 44.38 50.46
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH)
 S(637) S(637) COCC=O 74.08
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.41 85.76 27.21 39.18 50.57 55.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH)
 S(638) S(638) O=CCOCO 90.08
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.04 73.50 18.81 26.00 38.71 44.93
Thermo library: DFT_QCI_thermo
 C3H6O(639) C3H6O(639) CCC=O 58.08
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.60 92.24 26.87 35.64 48.24 54.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH)
 S(640) S(640) O=CCC(O)O 90.08
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.73 87.31 24.49 34.11 48.79 55.28
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)
 S(641) S(641) CC(=O)CC=O 86.09
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.30 47.28 29.51 40.66 54.36 59.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(642) SX(642) CC(=[Pt])OCC=O 86.09
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.31 91.52 28.48 39.61 56.18 64.23
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(643) S(643) CC(O)CC=O 88.11
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.26 87.43 25.19 33.99 48.92 55.67
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)
 S(644) S(644) O=CCCC=O 86.09
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.24 26.12 11.41 15.27 19.69 21.65
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 HCCOX(646) HCCOX(646) O=C=C[Pt] 41.03
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.28 39.70 19.63 28.81 38.50 41.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(647) SX(647) O=CC([Pt])C=O 71.05
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.69 36.33 24.84 36.06 45.33 48.80
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(648) SX(648) O=COC([Pt])C=O 87.05
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.53 55.27 20.33 29.61 41.95 46.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CCJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(649) SX(649) O=CC([Pt])C(=O)O 87.05
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.67 29.21 18.63 26.91 39.38 45.12
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(650) SX(650) CC([Pt])C=O 57.07
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 30.21 24.51 36.77 46.91 52.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(651) SX(651) COC([Pt])C=O 73.07
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.74 47.39 21.65 32.30 44.36 50.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(652) SX(652) O=CC([Pt])CO 73.07
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.25 36.24 29.65 45.21 53.16 57.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(653) SX(653) O=CC([Pt])OCO 89.07
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.46 55.47 26.28 37.61 49.30 54.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(654) SX(654) O=CC([Pt])C(O)O 89.07
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.54 50.47 23.63 35.32 49.87 55.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(655) SX(655) CC(=O)C([Pt])C=O 85.08
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.18 56.09 27.25 41.64 57.26 64.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(656) SX(656) CC(O)C([Pt])C=O 87.10
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.78 36.33 24.34 37.34 52.81 60.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2CR3)
 SX(657) SX(657) CCC([Pt])C=O 71.10
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.26 47.06 28.64 41.92 57.31 64.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(658) SX(658) O=CC([Pt])CCO 87.10
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.03 39.24 30.60 45.92 59.90 66.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH)
+ group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(659) SX(659) CCOC([Pt])C=O 87.10
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.12 39.38 24.17 37.01 51.37 55.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(660) SX(660) O=CCC([Pt])C=O 85.08
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.17 7.82 9.42 13.17 16.56 17.91
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*(=C))
 C2OX(661) C2OX(661) O=C=C=[Pt] 40.02
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.18 28.09 19.28 29.74 36.08 39.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds)
+ radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(662) SX(662) O=CC(=[Pt])C=O 70.05
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.20 44.06 24.03 33.25 40.88 43.58
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(663) SX(663) O=COC(=[Pt])C=O 86.05
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.83 34.60 24.53 34.90 40.71 43.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(664) SX(664) O=CC(=[Pt])C(=O)O 86.05
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.71 29.34 18.62 24.92 35.22 39.96
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(Cds_S). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3)
 SX(665) SX(665) CC(=[Pt])C=O 56.06
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.40 37.95 23.70 33.96 42.45 47.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(666) SX(666) COC(=[Pt])C=O 72.06
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.70 39.23 20.55 30.36 40.24 45.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(667) SX(667) O=CC(=[Pt])CO 72.06
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.76 43.97 28.84 42.40 48.71 52.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(668) SX(668) O=CC(=[Pt])OCO 88.06
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.42 47.31 25.18 35.67 45.17 49.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(669) SX(669) O=CC(=[Pt])C(O)O 88.06
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.17 38.78 24.58 36.31 46.72 52.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(670) SX(670) CC(=O)C(=[Pt])C=O 84.07
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.14 47.93 26.16 39.70 53.13 59.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(671) SX(671) CC(O)C(=[Pt])C=O 86.09
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.16 36.09 24.27 35.62 48.82 55.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RCR3)
 SX(672) SX(672) CCC(=[Pt])C=O 70.09
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.64 46.82 28.57 40.20 53.32 59.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RCR3)
 SX(673) SX(673) O=CC(=[Pt])CCO 86.09
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.54 46.97 29.79 43.11 55.45 61.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH)
+ group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(674) SX(674) CCOC(=[Pt])C=O 86.09
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.49 39.14 24.10 35.29 47.39 50.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RCR3)
 SX(675) SX(675) O=CCC(=[Pt])C=O 84.07

Reactions (1799)

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Reaction List:

IndexReactionFamily
1. O2(24) + H(23) ⇔ O(25) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), OH(26); H(23), O(25); O2(24)+H(23)=O(25)+OH(26) 1.040000e+14 0.000 15.286
2. O(25) + H2(2) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(26) + H2(2) ⇔ H(23) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); H2(2), H(23); OH(26)+H2(2)=H(23)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(26) + OH(26) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); OH(26), O(25); OH(26)+OH(26)=O(25)+H2O(5) 3.340000e+04 2.420 -1.930
6. Ar(27) + H2(2) ⇔ Ar(27) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); Ar(27), Ar(27); Ar(27), H(23); Ar(27)+H2(2)=Ar(27)+H(23)+H(23) 5.840000e+18 -1.100 104.380
7. He(28) + H2(2) ⇔ He(28) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); He(28), He(28); He(28), H(23); He(28)+H2(2)=He(28)+H(23)+H(23) 5.840000e+18 -1.100 104.380
8. O(25) + O(25) ⇔ O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); O(25), O2(24); O(25)+O(25)+M=O2(24)+M 6.165e+15 -0.500 0.000 Ar(27)/0.00/ He(28)/0.00/
9. Ar(27) + O(25) + O(25) ⇔ Ar(27) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); Ar(27), Ar(27); O(25), Ar(27); Ar(27)+O(25)+O(25)=Ar(27)+O2(24) 1.886000e+13 0.000 -1.788
10. He(28) + O(25) + O(25) ⇔ He(28) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); He(28), He(28); O(25), He(28); He(28)+O(25)+O(25)=He(28)+O2(24) 1.886000e+13 0.000 -1.788
11. O(25) + H(23) ⇔ OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), OH(26); H(23), OH(26); O(25)+H(23)+M=OH(26)+M 4.714e+18 -1.000 0.000 Ar(27)/0.75/ He(28)/0.75/
12. H2O(5) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(23); H2O(5), OH(26); H2O(5)+M=H(23)+OH(26)+M 6.064e+27 -3.322 120.790 O2(24)/1.50/ He(28)/1.10/
13. H2O(5) + H2O(5) ⇔ H(23) + OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(23); H2O(5), OH(26); H2O(5)+H2O(5)=H(23)+OH(26)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(24) + H(23) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), HO2(29); H(23), HO2(29); O2(24)+H(23)(+M)=HO2(29)(+M) 4.651e+12 0.440 0.000 O2(24)/1.10/ He(28)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(23) + HO2(29) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); H(23), H2(2); H(23)+HO2(29)=O2(24)+H2(2) 2.750000e+06 2.090 -1.451
16. H(23) + HO2(29) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), OH(26); H(23), OH(26); H(23)+HO2(29)=OH(26)+OH(26) 7.079000e+13 0.000 0.295
17. O(25) + HO2(29) ⇔ O2(24) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); O(25), OH(26); O(25)+HO2(29)=O2(24)+OH(26) 2.850000e+10 1.000 -0.724
18. OH(26) + HO2(29) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); OH(26), H2O(5); OH(26)+HO2(29)=O2(24)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(29) + HO2(29) ⇔ O2(24) + H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(30) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), OH(26); H2O2(30), OH(26); H2O2(30)(+M)=OH(26)+OH(26)(+M) 2.000e+12 0.900 48.749 O2(24)/1.20/ H2O2(30)/7.70/ He(28)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(23) + H2O2(30) ⇔ OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), H2O(5); H(23), OH(26); H(23)+H2O2(30)=OH(26)+H2O(5) 2.410000e+13 0.000 3.970
22. H(23) + H2O2(30) ⇔ HO2(29) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); H(23), H2(2); H(23)+H2O2(30)=HO2(29)+H2(2) 4.820000e+13 0.000 7.950
23. O(25) + H2O2(30) ⇔ OH(26) + HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); O(25), OH(26); O(25)+H2O2(30)=OH(26)+HO2(29) 9.550000e+06 2.000 3.970
24. OH(26) + H2O2(30) ⇔ HO2(29) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(23) + HO2(29) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), H2O(5); H(23), O(25); H(23)+HO2(29)=O(25)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(23) + HO2(29) ⇔ H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(23), H2O2(30); HO2(29), H2O2(30); H(23)+HO2(29)+M=H2O2(30)+M 6.000e+14 1.250 -0.270
27. OH(26) + OH(26) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), O2(24); OH(26), H2(2); OH(26)+OH(26)=O2(24)+H2(2) 2.000000e+11 0.510 50.500
28. O(25) + H2O(5) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(24); O(25), H2(2); O(25)+H2O(5)=O2(24)+H2(2) 1.070000e+10 0.970 68.700
29. O(25) + H2O2(30) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), O2(24); O(25), H2O(5); O(25)+H2O2(30)=O2(24)+H2O(5) 8.430000e+11 0.000 3.970
30. O(25) + OH(26) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), HO2(29); OH(26), HO2(29); O(25)+OH(26)+M=HO2(29)+M 1.000e+15 0.000 0.000
35. CH2O2(32) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(32), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(32)=HCOOH(7) 7.796000e+11 0.486 5.464
36. OH(26) + HCO(31) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(26), HCOOH(7); HCO(31), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+HCO(31)=HCOOH(7) 7.700000e+13 0.000 0.000
37. H(23) + CHO2(33) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOH(7); CHO2(33), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+CHO2(33)=HCOOH(7) 5.610300e+12 0.315 0.000
38. H(23) + HOCO(34) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(34), HCOOH(7); H(23), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCO(34)=HCOOH(7) 9.102870e+19 -2.744 0.000
39. H2O(5) + CH2(S)(35) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(35)=CH3OH(8) 1.437638e+11 0.444 -1.216
40. OH(26) + CH3(36) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(26), CH3OH(8); CH3(36), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(26)+CH3(36)=CH3OH(8) 6.030000e+13 0.000 0.000
41. H(23) + CH3O(37) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(23), CH3OH(8); CH3O(37), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O(37)=CH3OH(8) 2.805150e+12 0.315 0.000
42. H(23) + CH2OH(38) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(38), CH3OH(8); H(23), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH2OH(38)=CH3OH(8) 7.882130e+12 0.315 0.000
44. CH2(S)(35) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
46. C2H4O2(40) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(40), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(40)=HCOOCH3(9) 1.487400e+09 1.045 15.153
47. C2H4O2(41) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(41), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(41)=HCOOCH3(9) 5.142224e+08 0.311 5.969
48. CHO2(33) + CH3(36) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(33), HCOOCH3(9); CH3(36), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(33)+CH3(36)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
49. HCO(31) + CH3O(37) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(31), HCOOCH3(9); CH3O(37), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+CH3O(37)=HCOOCH3(9) 1.064770e+11 0.348 0.000
50. H(23) + C2H3O2(42) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(42), HCOOCH3(9); H(23), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O2(42)=HCOOCH3(9) 7.882130e+12 0.315 0.000
51. H(23) + CH3OCO(43) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOCH3(9); CH3OCO(43), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3OCO(43)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
53. X(1) + OH(26) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(26), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(26)=OH*(12) 8.500e-01 0.000 0.000 STICK
55. X(1) + CHO2(33) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(33), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(33)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
58. X(1) + HOCO(34) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(34), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(34)=COOH*(18) 8.500e-01 0.000 0.000 STICK
60. X(1) + CH3O(37) ⇔ CH3O*(20) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(37), CH3O*(20); X(1), CH3O*(20); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(37)=CH3O*(20) 8.500e-01 0.000 0.000 STICK
63. X(1) + HOCH2O(45) ⇔ CH3O2*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(45), CH3O2*(21); X(1), CH3O2*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(45)=CH3O2*(21) 8.500e-01 0.000 0.000 STICK
66. CH3O2*(21) ⇔ CH3O2X(46) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+1.1+4.8+6.6
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(209.468,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 208.7 to 209.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.89
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 50.20
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(46); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 208.7 to 209.5 kJ/mol to match endothermicity of reaction. CH3O2*(21)=CH3O2X(46) 1.112889e+12 0.000 50.064
85. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(51) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(2.28418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 2.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.20
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 12.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(51); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 2.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(51) 4.800e-02 0.000 0.546 STICK
86. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(52) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(15.3189,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.82
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 12.82
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(52); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(52) 1.600e-02 0.000 3.661 STICK
87. X(1) + HCOOCH3(9) ⇔ SX(53) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 5 used for Adsorbate;VacantSite Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(53); HCOOCH3(9), SX(53); ! From training reaction 5 used for Adsorbate;VacantSite ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(53) 1.000e-01 0.000 3.652 STICK
94. X(1) + CH2O*(19) ⇔ O*(11) + CH2X(54) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(19), O*(11); CH2O*(19), CH2X(54); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(19)=O*(11)+CH2X(54) 1.641000e+20 0.000 57.651
104. H(23) + HOCO(34) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); HOCO(34), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(23)+HOCO(34)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
105. H(23) + CHO2(33) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+CHO2(33)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
106. H(23) + CH2OH(38) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2OH(38), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(23)+CH2OH(38)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
107. H(23) + CH3O(37) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(23)+CH3O(37)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
108. H(23) + CH3O2(55) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH3O2(55), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+CH3O2(55)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
109. H(23) + HOCH2O(45) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+HOCH2O(45)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
110. H(23) + C2H5O2(56) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); C2H5O2(56), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+C2H5O2(56)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
111. H(23) + C2H5O2(57) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+C2H5O2(57)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
112. OH(26) + HCO(31) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(26), H2O(5); HCO(31), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(26)+HCO(31)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
114. CO(3) + HCOOH(7) ⇔ C2H2O3(58) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(58); CO(3), C2H2O3(58); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(58) 1.270000e-01 3.700 53.360
115. HCO(31) + CHO2(33) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(33), HCOOH(7); HCO(31), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(31)+CHO2(33)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
116. HCO(31) + HOCO(34) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+HOCO(34)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
117. C2H2O3(59) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(59), CO(3); C2H2O3(59), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(59)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
118. C2H2O3(60) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(60), CO(3); C2H2O3(60), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(60)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
119. CO(3) + CH3OH(8) ⇔ C2H4O2(61) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(61); CO(3), C2H4O2(61); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(61) 2.742000e+05 2.530 85.500
120. HCO(31) + CH3O(37) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(37), CH3OH(8); HCO(31), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(31)+CH3O(37)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
121. HCO(31) + CH2OH(38) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(31)+CH2OH(38)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
122. CO(3) + HCOOCH3(9) ⇔ C3H4O3(62) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(62); CO(3), C3H4O3(62); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(62) 2.742000e+05 2.530 85.500
123. HCO(31) + C2H3O2(42) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); HCO(31), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(31)+C2H3O2(42)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
124. HCO(31) + CH3OCO(43) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+CH3OCO(43)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
125. C2O4(63) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(63), CO2(4); C2O4(63), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(63)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
126. C2O4(64) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(64), CO2(4); C2O4(64), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(64)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
127. C2O4(65) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(65), CO2(4); C2O4(65), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(65)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
128. OH(26) + HOCO(34) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); HOCO(34), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(26)+HOCO(34)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
129. OH(26) + CHO2(33) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(26)+CHO2(33)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
130. C2H2O3(66) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(66), CH2O(6); C2H2O3(66), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(66)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
131. C2H2O3(67) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(67), CH2O(6); C2H2O3(67), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(67)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
132. C2H2O3(68) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(68), CH2O(6); C2H2O3(68), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(68)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
133. C2H2O3(69) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(69), CH2O(6); C2H2O3(69), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(69)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
134. HCO(31) + HOCO(34) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(31), CH2O(6); HOCO(34), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(31)+HOCO(34)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
135. HCO(31) + CHO2(33) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+CHO2(33)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
136. C2H2O4(70) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(70), HCOOH(7); C2H2O4(70), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(70)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
137. C2H2O4(71) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(71), HCOOH(7); C2H2O4(71), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(71)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
138. C2H2O4(72) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(72), HCOOH(7); C2H2O4(72), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(72)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
139. C2H2O4(73) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(73), HCOOH(7); C2H2O4(73), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(73)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
140. HOCO(34) + HOCO(34) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOH(7); HOCO(34), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+HOCO(34)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
141. HOCO(34) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(34)+CHO2(33)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
142. HOCO(34) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+CHO2(33)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
143. CHO2(33) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CHO2(33)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
144. C2H2O4(74) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(74), CO2(4); C2H2O4(74), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(74)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
145. C2H2O4(75) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(75), CO2(4); C2H2O4(75), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(75)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
146. CO2(4) + CH3OH(8) ⇔ C2H4O3(76) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(76); CO2(4), C2H4O3(76); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(76) 6.540000e+04 2.560 76.600
147. CO2(4) + CH3OH(8) ⇔ C2H4O3(77) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(77); CO2(4), C2H4O3(77); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(77) 6.540000e+04 2.560 76.600
148. HOCO(34) + CH2OH(38) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); HOCO(34), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+CH2OH(38)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
149. HOCO(34) + CH3O(37) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+CH3O(37)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
150. CHO2(33) + CH2OH(38) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+CH2OH(38)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
151. CHO2(33) + CH3O(37) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+CH3O(37)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
152. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(78) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(78); CO2(4), C3H4O4(78); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(78) 6.540000e+04 2.560 76.600
153. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(79) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(79); CO2(4), C3H4O4(79); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(79) 6.540000e+04 2.560 76.600
154. C3H4O4(80) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(80), HCOOCH3(9); C3H4O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(80)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
155. C3H4O4(81) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(81), HCOOCH3(9); C3H4O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(81)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
156. C3H4O4(82) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(82), HCOOCH3(9); C3H4O4(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(82)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
157. C3H4O4(83) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(83), HCOOCH3(9); C3H4O4(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(83)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
158. HOCO(34) + C2H3O2(42) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); HOCO(34), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+C2H3O2(42)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
159. HOCO(34) + CH3OCO(43) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+CH3OCO(43)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
160. CHO2(33) + C2H3O2(42) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+C2H3O2(42)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
161. CHO2(33) + CH3OCO(43) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(33)+CH3OCO(43)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
162. OH*(12) + CO2(4) ⇔ CHO3X(84) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.71
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 21.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(84); OH*(12), CHO3X(84); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(84) 1.000e-01 0.000 17.462 STICK
163. OH*(12) + CO2(4) ⇔ CHO3X(85) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(301.917,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.16
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 80.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(85); OH*(12), CHO3X(85); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(85) 1.000e-01 0.000 72.160 STICK
164. CO2(4) + HCO*(16) ⇔ C2HO3X(86) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(216.971,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.86
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 59.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(86); HCO*(16), C2HO3X(86); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=C2HO3X(86) 1.000e-01 0.000 51.857 STICK
165. CO2(4) + HCO*(16) ⇔ C2HO3X(87) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(121.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 120.5 to 121.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.80
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 35.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(87); HCO*(16), C2HO3X(87); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 120.5 to 121.7 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(87) 1.000e-01 0.000 29.083 STICK
166. CO2(4) + HCOO*(17) ⇔ C2HO4X(88) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(88); HCOO*(17), C2HO4X(88); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=C2HO4X(88) 1.000e-01 0.000 17.462 STICK
167. CO2(4) + HCOO*(17) ⇔ C2HO4X(89) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(78.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 78.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.95
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 27.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(89); HCOO*(17), C2HO4X(89); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 78.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=C2HO4X(89) 1.000e-01 0.000 18.712 STICK
168. CO2(4) + COOH*(18) ⇔ C2HO4X(90) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(144.987,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 143.3 to 145.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.25
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 43.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(90); COOH*(18), C2HO4X(90); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 143.3 to 145.0 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=C2HO4X(90) 1.000e-01 0.000 34.653 STICK
169. CO2(4) + COOH*(18) ⇔ C2HO4X(91) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(91); COOH*(18), C2HO4X(91); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=C2HO4X(91) 1.000e-01 0.000 17.462 STICK
170. CO2(4) + CH3O*(20) ⇔ SX(92) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(78.5083,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 76.7 to 78.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.32
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 26.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(92); CH3O*(20), SX(92); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 76.7 to 78.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(20)=SX(92) 1.000e-01 0.000 18.764 STICK
171. CO2(4) + CH3O*(20) ⇔ SX(93) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(221.626,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 219.8 to 221.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.54
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 60.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(93); CH3O*(20), SX(93); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 219.8 to 221.6 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(20)=SX(93) 1.000e-01 0.000 52.970 STICK
172. CO2(4) + CH3O2*(21) ⇔ SX(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(94); CH3O2*(21), SX(94); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(21)=SX(94) 1.000e-01 0.000 17.462 STICK
173. CO2(4) + CH3O2*(21) ⇔ SX(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 167.2 to 171.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.97
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 50.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(95); CH3O2*(21), SX(95); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 167.2 to 171.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(21)=SX(95) 1.000e-01 0.000 41.079 STICK
174. OH(26) + CH2OH(38) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2OH(38), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(26)+CH2OH(38)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
175. OH(26) + CH3O(37) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(26)+CH3O(37)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
176. OH(26) + CH3O2(55) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH3O2(55), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+CH3O2(55)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
177. OH(26) + HOCH2O(45) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+HOCH2O(45)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
178. OH(26) + C2H5O2(56) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); C2H5O2(56), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+C2H5O2(56)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
179. OH(26) + C2H5O2(57) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+C2H5O2(57)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
180. C2H4O2(96) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(96), CH2O(6); C2H4O2(96), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(96)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
181. C2H4O2(40) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(40), CH2O(6); C2H4O2(40), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(40)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
182. C2H4O2(97) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(97), CH2O(6); C2H4O2(97), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(97)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
183. CH2O(6) + CH2O(6) ⇔ C1COO1(98) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), C1COO1(98); CH2O(6), C1COO1(98); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=C1COO1(98) 1.159500e-01 3.416 77.107
184. CH2O(6) + CH2O(6) ⇔ C1OCO1(99) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), C1OCO1(99); CH2O(6), C1OCO1(99); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=C1OCO1(99) 1.159500e-01 3.416 77.107
185. HCO(31) + CH2OH(38) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(31), CH2O(6); CH2OH(38), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(31)+CH2OH(38)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
186. HCO(31) + CH3O(37) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(31)+CH3O(37)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
187. S(100) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(100), HCOOH(7); S(100), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(100)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
188. S(101) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(101), HCOOH(7); S(101), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(101)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
189. S(102) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(102), HCOOH(7); S(102), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(102)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
190. S(103) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(103), HCOOH(7); S(103), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(103)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
191. CH2O(6) + HCOOH(7) ⇔ S(104) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(104); CH2O(6), S(104); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(104) 2.319000e-01 3.416 77.107
192. CH2O(6) + HCOOH(7) ⇔ S(105) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(105); CH2O(6), S(105); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(105) 2.319000e-01 3.416 77.107
193. HCO(31) + CH3O2(55) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCOOH(7); CH3O2(55), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+CH3O2(55)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
194. HCO(31) + HOCH2O(45) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+HOCH2O(45)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
195. HOCO(34) + CH2OH(38) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+CH2OH(38)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
196. CHO2(33) + CH2OH(38) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CH2OH(38)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
197. HOCO(34) + CH3O(37) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(34)+CH3O(37)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
198. CHO2(33) + CH3O(37) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(33)+CH3O(37)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
199. S(106) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(106), CH2O(6); S(106), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(106)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
200. C2H4O3(76) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(76), CH2O(6); C2H4O3(76), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(76)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
201. CH2OH(38) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH2OH(38), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(38)+CH2OH(38)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
202. CH3O(37) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(37)+CH2OH(38)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
203. CH3O(37) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(37)+CH2OH(38)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
204. CH3O(37) + CH3O(37) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3O(37)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
205. S(107) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(107), HCOOCH3(9); S(107), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(107)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
206. S(108) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(108), HCOOCH3(9); S(108), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(108)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
207. S(109) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(109), HCOOCH3(9); S(109), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(109)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
208. S(110) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOCH3(9); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
209. CH2O(6) + HCOOCH3(9) ⇔ S(111) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(111); CH2O(6), S(111); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(111) 2.319000e-01 3.416 77.107
210. CH2O(6) + HCOOCH3(9) ⇔ S(112) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(112); CH2O(6), S(112); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(112) 2.319000e-01 3.416 77.107
211. HCO(31) + C2H5O2(56) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCOOCH3(9); C2H5O2(56), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(31)+C2H5O2(56)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
212. HCO(31) + C2H5O2(57) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+C2H5O2(57)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
213. CH2OH(38) + C2H3O2(42) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H3O2(42)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
214. CH2OH(38) + CH3OCO(43) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+CH3OCO(43)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
215. CH3O(37) + C2H3O2(42) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H3O2(42)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
216. CH3O(37) + CH3OCO(43) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3OCO(43)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
218. OH*(12) + CH2O(6) ⇔ CH3O2X(46) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(181.541,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 178.2 to 181.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.59
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 51.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(46); OH*(12), CH3O2X(46); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 178.2 to 181.5 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(46) 5.000e-02 0.000 43.389 STICK
219. HCO*(16) + CH2O(6) ⇔ SX(113) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(123.223,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 122.2 to 123.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.21
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 40.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(113); HCO*(16), SX(113); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 122.2 to 123.2 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(113) 5.000e-02 0.000 29.451 STICK
220. HCO*(16) + CH2O(6) ⇔ SX(51) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.85
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = -1.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(51); HCO*(16), SX(51); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(51) 5.000e-02 0.000 17.462 STICK
221. HCOO*(17) + CH2O(6) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(114); HCOO*(17), SX(114); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(114) 5.000e-02 0.000 17.462 STICK
222. HCOO*(17) + CH2O(6) ⇔ SX(115) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.62
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 17.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(115); HCOO*(17), SX(115); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(115) 5.000e-02 0.000 17.462 STICK
223. COOH*(18) + CH2O(6) ⇔ SX(116) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 24.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(116); COOH*(18), SX(116); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(116) 5.000e-02 0.000 17.462 STICK
224. COOH*(18) + CH2O(6) ⇔ SX(117) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(117); COOH*(18), SX(117); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(117) 5.000e-02 0.000 17.462 STICK
225. CH2O(6) + CH3O*(20) ⇔ SX(118) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.09
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 7.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(118); CH3O*(20), SX(118); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(20)=SX(118) 5.000e-02 0.000 17.462 STICK
226. CH2O(6) + CH3O*(20) ⇔ SX(119) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(188.092,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 185.7 to 188.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.38
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 53.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(119); CH3O*(20), SX(119); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 185.7 to 188.1 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(20)=SX(119) 5.000e-02 0.000 44.955 STICK
227. CH2O(6) + CH3O2*(21) ⇔ SX(120) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(120); CH3O2*(21), SX(120); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(21)=SX(120) 5.000e-02 0.000 17.462 STICK
228. CH2O(6) + CH3O2*(21) ⇔ SX(121) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(128.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 124.0 to 128.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.64
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 40.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(121); CH3O2*(21), SX(121); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 124.0 to 128.8 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(21)=SX(121) 5.000e-02 0.000 30.789 STICK
229. S(122) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(122), HCOOH(7); S(122), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(122)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
230. S(123) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(123), HCOOH(7); S(123), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(123)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
231. S(124) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(124), HCOOH(7); S(124), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(124)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
232. HCOOH(7) + HCOOH(7) ⇔ S(125) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(125); HCOOH(7), S(125); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(125) 1.159500e-01 3.416 86.675
233. HCOOH(7) + HCOOH(7) ⇔ S(126) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(126); HCOOH(7), S(126); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(126) 1.159500e-01 3.416 77.107
234. HOCO(34) + CH3O2(55) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOH(7); CH3O2(55), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+CH3O2(55)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
235. HOCO(34) + HOCH2O(45) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+HOCH2O(45)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
236. CHO2(33) + CH3O2(55) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+CH3O2(55)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
237. CHO2(33) + HOCH2O(45) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+HOCH2O(45)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
238. S(127) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(127), HCOOH(7); S(127), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(127)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
239. S(128) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(128), HCOOH(7); S(128), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(128)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
240. CH2OH(38) + CH3O2(55) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH3O2(55), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+CH3O2(55)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
241. CH3O(37) + CH3O2(55) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+CH3O2(55)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
242. CH2OH(38) + HOCH2O(45) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+HOCH2O(45)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
243. CH3O(37) + HOCH2O(45) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+HOCH2O(45)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
244. S(129) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(129), HCOOCH3(9); S(129), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(129)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
245. S(130) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(130), HCOOCH3(9); S(130), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(130)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
246. S(131) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(131), HCOOCH3(9); S(131), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(131)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
247. S(132) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(132), HCOOCH3(9); S(132), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(132)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
248. HCOOH(7) + HCOOCH3(9) ⇔ S(133) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(133); HCOOH(7), S(133); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(133) 2.319000e-01 3.416 87.394
249. HCOOH(7) + HCOOCH3(9) ⇔ S(134) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(134); HCOOH(7), S(134); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(134) 2.319000e-01 3.416 77.107
250. HOCO(34) + C2H5O2(56) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOCH3(9); C2H5O2(56), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+C2H5O2(56)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
251. HOCO(34) + C2H5O2(57) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+C2H5O2(57)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
252. CHO2(33) + C2H5O2(56) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+C2H5O2(56)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
253. CHO2(33) + C2H5O2(57) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+C2H5O2(57)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
254. CH3O2(55) + C2H3O2(42) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H3O2(42)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
255. CH3O2(55) + CH3OCO(43) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+CH3OCO(43)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
256. HOCH2O(45) + C2H3O2(42) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H3O2(42)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
257. HOCH2O(45) + CH3OCO(43) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+CH3OCO(43)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
258. S(135) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(135), HCOOCH3(9); S(135), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(135)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
259. S(136) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(136), HCOOCH3(9); S(136), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(136)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
261. OH*(12) + HCOOH(7) ⇔ SX(137) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.84
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 19.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(137); OH*(12), SX(137); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(137) 5.000e-02 0.000 17.462 STICK
262. OH*(12) + HCOOH(7) ⇔ SX(138) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(254.486,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 60.82
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 68.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(138); OH*(12), SX(138); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(138) 5.000e-02 0.000 60.824 STICK
263. HCO*(16) + HCOOH(7) ⇔ SX(139) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(129.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 129.4 to 129.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.93
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 38.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(139); HCO*(16), SX(139); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 129.4 to 129.8 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(139) 5.000e-02 0.000 31.028 STICK
264. HCO*(16) + HCOOH(7) ⇔ SX(140) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 14.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(140); HCO*(16), SX(140); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOH(7)=SX(140) 5.000e-02 0.000 17.462 STICK
265. HCOO*(17) + HCOOH(7) ⇔ SX(141) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(141); HCOO*(17), SX(141); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(141) 5.000e-02 0.000 17.462 STICK
266. HCOO*(17) + HCOOH(7) ⇔ SX(142) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(108.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.3 to 108.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.68
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 34.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(142); HCOO*(17), SX(142); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.3 to 108.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(142) 5.000e-02 0.000 25.839 STICK
267. COOH*(18) + HCOOH(7) ⇔ SX(143) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.60
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 20.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(143); COOH*(18), SX(143); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(143) 5.000e-02 0.000 17.462 STICK
268. COOH*(18) + HCOOH(7) ⇔ SX(144) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(144); COOH*(18), SX(144); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(144) 5.000e-02 0.000 17.462 STICK
269. HCOOH(7) + CH3O*(20) ⇔ SX(145) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.6122,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.31
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 25.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(145); CH3O*(20), SX(145); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(145) 5.000e-02 0.000 18.311 STICK
270. HCOOH(7) + CH3O*(20) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(252.184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 60.27
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 67.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(146); CH3O*(20), SX(146); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(146) 5.000e-02 0.000 60.273 STICK
271. HCOOH(7) + CH3O2*(21) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(147); CH3O2*(21), SX(147); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(21)=SX(147) 5.000e-02 0.000 17.462 STICK
272. HCOOH(7) + CH3O2*(21) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(201.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 199.6 to 201.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.70
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 57.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(148); CH3O2*(21), SX(148); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 199.6 to 201.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(21)=SX(148) 5.000e-02 0.000 48.206 STICK
273. CH2OH(38) + C2H5O2(56) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); C2H5O2(56), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H5O2(56)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
274. CH2OH(38) + C2H5O2(57) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+C2H5O2(57)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
275. CH3O(37) + C2H5O2(56) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(37)+C2H5O2(56)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
276. CH3O(37) + C2H5O2(57) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+C2H5O2(57)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
277. S(149) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(149), HCOOCH3(9); S(149), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(149)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
278. S(150) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(150), HCOOCH3(9); S(150), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(150)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
279. S(151) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(151), HCOOCH3(9); S(151), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(151)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
280. HCOOCH3(9) + HCOOCH3(9) ⇔ S(152) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(152); HCOOCH3(9), S(152); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(152) 1.159500e-01 3.416 88.113
281. HCOOCH3(9) + HCOOCH3(9) ⇔ S(153) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(153); HCOOCH3(9), S(153); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(153) 1.159500e-01 3.416 77.107
282. C2H3O2(42) + C2H5O2(56) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); C2H5O2(56), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(42)+C2H5O2(56)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
283. C2H3O2(42) + C2H5O2(57) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(42)+C2H5O2(57)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
284. CH3OCO(43) + C2H5O2(56) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O2(56)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
285. CH3OCO(43) + C2H5O2(57) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O2(57)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
286. H*(10) + HCOOCH3(9) ⇔ SX(118) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(75.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.10
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 26.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(118); H*(10), SX(118); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(118) 5.000e-02 0.000 18.101 STICK
287. H*(10) + HCOOCH3(9) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.67
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 11.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(154); H*(10), SX(154); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(154) 5.000e-02 0.000 17.462 STICK
288. OH*(12) + HCOOCH3(9) ⇔ SX(145) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.65
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 20.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(145); OH*(12), SX(145); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(145) 5.000e-02 0.000 17.462 STICK
289. OH*(12) + HCOOCH3(9) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(249.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.63
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 68.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(155); OH*(12), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(155) 5.000e-02 0.000 59.627 STICK
290. HCO*(16) + HCOOCH3(9) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(132.829,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 132.8 to 132.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.74
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 39.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(156); HCO*(16), SX(156); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 132.8 to 132.8 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(156) 5.000e-02 0.000 31.747 STICK
291. HCO*(16) + HCOOCH3(9) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.18
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 15.91
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(157); HCO*(16), SX(157); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOCH3(9)=SX(157) 5.000e-02 0.000 17.462 STICK
292. HCOO*(17) + HCOOCH3(9) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(158); HCOO*(17), SX(158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(158) 5.000e-02 0.000 17.462 STICK
293. HCOO*(17) + HCOOCH3(9) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(111.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 106.6 to 111.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.49
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 36.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(159); HCOO*(17), SX(159); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 106.6 to 111.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(159) 5.000e-02 0.000 26.558 STICK
294. COOH*(18) + HCOOCH3(9) ⇔ SX(160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.41
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 22.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(160); COOH*(18), SX(160); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(160) 5.000e-02 0.000 17.462 STICK
295. COOH*(18) + HCOOCH3(9) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(161); COOH*(18), SX(161); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(161) 5.000e-02 0.000 17.462 STICK
296. CH3O*(20) + HCOOCH3(9) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.0031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 26.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(162); CH3O*(20), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(162) 5.000e-02 0.000 19.121 STICK
297. CH3O*(20) + HCOOCH3(9) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(255.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 61.08
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 69.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(163); CH3O*(20), SX(163); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(163) 5.000e-02 0.000 61.084 STICK
298. CH3O2*(21) + HCOOCH3(9) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(164); CH3O2*(21), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+HCOOCH3(9)=SX(164) 5.000e-02 0.000 17.462 STICK
299. CH3O2*(21) + HCOOCH3(9) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(204.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 203.0 to 204.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.51
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 59.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(165); CH3O2*(21), SX(165); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 203.0 to 204.7 kJ/mol to match endothermicity of reaction. CH3O2*(21)+HCOOCH3(9)=SX(165) 5.000e-02 0.000 48.925 STICK
304. H*(10) + COOH*(18) ⇔ X(1) + SX(168) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 20.16
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 23.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(168); COOH*(18), SX(168); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(168) 7.620000e+20 0.000 20.985
308. X(1) + HO2X(170) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(170), OH*(12); HO2X(170), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(170)=O*(11)+OH*(12) 2.551045e+21 0.000 24.790
310. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(170) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.6+7.7+10.3
SurfaceArrhenius(A=(4.87328e+15,'m^2/(mol*s)'), n=0.639876, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(170) 4.873277e+19 0.640 68.722
312. X(1) + CHO3X(171) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.38
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -88.60
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(171), HCOO*(17); CHO3X(171), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(171)=O*(11)+HCOO*(17) 2.551045e+21 0.000 24.790
313. HO2X(170) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.26
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -51.22
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
314. X(1) + CHO3X(84) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.12
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -4.93
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(84), COOH*(18); CHO3X(84), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(84)=O*(11)+COOH*(18) 8.733000e+20 0.000 10.838
317. X(1) + SX(172) ⇔ O*(11) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.30
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -91.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(172), CH3O*(20); SX(172), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(172)=O*(11)+CH3O*(20) 2.551045e+21 0.000 24.790
318. X(1) + SX(173) ⇔ O*(11) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(173), CH3O2*(21); SX(173), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(173)=O*(11)+CH3O2*(21) 2.551045e+21 0.000 24.790
321. O*(11) + CH3OH*(22) ⇔ HO2X(170) + CH3X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=HO2X(170)+CH3X(50) 1.405500e+24 -0.101 68.164
324. O*(11) + CH3OH*(22) ⇔ H*(10) + SX(172) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-6.3+1.7+5.7
SurfaceArrhenius(A=(2.43664e+15,'m^2/(mol*s)'), n=0.639876, Ea=(452.198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 108.08
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 108.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=H*(10)+SX(172) 2.436639e+19 0.640 108.078
325. X(1) + X(1) + H2O2(30) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(30), OH*(12); H2O2(30), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(30)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
326. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(174) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 43.26
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(174); CO*(14), CHO2X(174); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+CO*(14)=X(1)+CHO2X(174) 3.799000e+21 0.000 52.117
327. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(84) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+10.4+11.9+12.7
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(92.3771,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 7.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(84); CO2*(15), CHO3X(84); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(84) 9.327880e+19 -0.258 22.079
328. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(85) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+3.0+7.7+10.0
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(275.197,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 274.8 to 275.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.69
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 66.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(85); CO2*(15), CHO3X(85); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 274.8 to 275.2 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(85) 7.849146e+22 -0.517 65.774
331. OH*(12) + HCO*(16) ⇔ X(1) + SX(175) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-0.1+5.6+8.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(324.939,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 324.6 to 324.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.58
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 79.02
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(175); HCO*(16), SX(175); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 324.6 to 324.9 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(175) 7.620000e+20 0.000 77.662
332. X(1) + X(1) + CH2O3(176) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.97
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -28.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(176), HCOO*(17); CH2O3(176), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(176)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
333. X(1) + X(1) + CH2O3(177) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(76.7514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 76.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 27.21
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(177), COOH*(18); CH2O3(177), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 76.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(177)=OH*(12)+COOH*(18) 1.600e-02 0.000 18.344 STICK
334. OH*(12) + COOH*(18) ⇔ X(1) + SX(178) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7+0.1+5.7+8.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(321.651,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 320.8 to 321.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.68
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 79.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(178); COOH*(18), SX(178); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 320.8 to 321.7 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(178) 7.620000e+20 0.000 76.876
336. OH*(12) + CH2O*(19) ⇔ X(1) + CH3O2X(46) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+7.5+11.5+13.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(230.746,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 230.5 to 230.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.08
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 58.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(46); CH2O*(19), CH3O2X(46); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 230.5 to 230.7 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(19)=X(1)+CH3O2X(46) 3.234000e+23 0.000 55.150
339. X(1) + X(1) + CH4O2(179) ⇔ OH*(12) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(179), CH3O*(20); CH4O2(179), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(179)=OH*(12)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
340. X(1) + X(1) + CH4O3(180) ⇔ OH*(12) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -31.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(180), CH3O2*(21); CH4O3(180), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(180)=OH*(12)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
345. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.7+10.8+11.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(105.919,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 104.0 to 105.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.86
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 30.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 104.0 to 105.9 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(84) 2.278927e+14 1.299 25.315
346. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(85) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.0-4.2+2.2+5.4
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(352.782,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 84.32
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 89.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(85) 2.278927e+14 1.299 84.317
350. H2O*(13) + CH2O*(19) ⇔ H*(10) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-2.2+3.4+6.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(308.399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 73.71
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 81.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(19)=H*(10)+CH3O2X(46) 1.139463e+14 1.299 73.709
351. X(1) + SX(181) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.25
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -28.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(181), HCO*(16); SX(181), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(181)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
352. CO*(14) + HCO*(16) ⇔ X(1) + SX(182) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.7-11.0-1.5+3.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(547.845,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 130.94
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 143.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(182); CO*(14), SX(182); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(182) 3.799000e+21 0.000 130.938
353. O*(11) + SX(181) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.04
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -11.88
! Template reaction: Surface_Abstraction ! Flux pairs: SX(181), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(181)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
354. X(1) + C2HO3X(87) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.84
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 0.66
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(87), HCOO*(17); C2HO3X(87), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2HO3X(87)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
355. CO*(14) + HCOO*(17) ⇔ X(1) + SX(183) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 16.05
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = 14.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(183); CO*(14), SX(183); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCOO*(17)=X(1)+SX(183) 3.799000e+21 0.000 52.117
356. X(1) + SX(184) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.25
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(184), COOH*(18); SX(184), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(184)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
357. CO*(14) + COOH*(18) ⇔ X(1) + SX(185) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.5-12.0-2.1+2.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(565.563,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 135.17
S298 (cal/mol*K) = -21.71
G298 (kcal/mol) = 141.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(185); CO*(14), SX(185); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(185) 3.799000e+21 0.000 135.173
359. CO*(14) + CH2O*(19) ⇔ H*(10) + SX(181) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.79
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 27.97
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(19)=H*(10)+SX(181) 2.073936e+17 0.937 29.088
361. X(1) + SX(52) ⇔ CO*(14) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.83
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -3.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(52), CH3O*(20); SX(52), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(52)=CO*(14)+CH3O*(20) 1.460000e+24 -0.213 12.978
362. CO*(14) + CH3O*(20) ⇔ X(1) + SX(187) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.82
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 29.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(187); CO*(14), SX(187); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(20)=X(1)+SX(187) 3.799000e+21 0.000 52.117
363. CO*(14) + CH3O2*(21) ⇔ O*(11) + SX(188) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -1.97
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(188); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+CH3O2*(21)=O*(11)+SX(188) 1.390000e+21 0.101 4.541
364. X(1) + SX(189) ⇔ CO*(14) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 6.30
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = 6.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(189), CH3O2*(21); SX(189), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(189)=CO*(14)+CH3O2*(21) 1.460000e+24 -0.213 12.978
365. CO*(14) + CH3O2*(21) ⇔ X(1) + SX(190) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 21.24
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 19.47
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(190); CO*(14), SX(190); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O2*(21)=X(1)+SX(190) 3.799000e+21 0.000 52.117
370. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.69
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 21.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(188) 3.110904e+17 0.937 29.088
371. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 20.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(52) 1.036968e+17 0.937 29.088
372. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(86) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.2+11.5+13.1
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(190.333,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 189.9 to 190.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.39
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 46.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(86); CO2*(15), C2HO3X(86); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 189.9 to 190.3 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(86) 1.243000e+22 0.000 45.491
373. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(87) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.33
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 22.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(87); CO2*(15), C2HO3X(87); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+C2HO3X(87) 7.849146e+22 -0.517 33.105
376. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(88) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(88); CO2*(15), C2HO4X(88); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(88) 2.325841e+22 0.000 11.530
377. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(89) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.48
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 14.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(89); CO2*(15), C2HO4X(89); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(89) 7.849146e+22 -0.517 33.105
378. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(86) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.7+12.6+13.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(112.822,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 29.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(86) 3.628000e+20 0.000 26.965
379. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(87) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.12
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 5.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(87) 3.628000e+20 0.000 9.685
380. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(90) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+11.9+14.0+15.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(118.543,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 116.2 to 118.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.78
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 30.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(90); CO2*(15), C2HO4X(90); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 116.2 to 118.5 kJ/mol to match endothermicity of reaction. CO2*(15)+COOH*(18)=X(1)+C2HO4X(90) 1.243000e+22 0.000 28.332
381. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(91) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(91); CO2*(15), C2HO4X(91); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+C2HO4X(91) 7.849146e+22 -0.517 33.105
382. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.40
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = 10.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(84) 3.628000e+20 0.000 9.685
383. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(85) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.2+7.0+9.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(275.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 65.86
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 69.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(85) 3.628000e+20 0.000 65.857
385. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(86) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+5.5+8.7+10.3
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(167.069,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 39.93
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 45.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(86) 2.278927e+14 1.299 39.931
387. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(87) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.87
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 21.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(87) 2.278927e+14 1.299 22.165
388. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(92) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.6+16.6+17.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(52.0637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 49.6 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.85
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 13.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(92); CO2*(15), SX(92); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 49.6 to 52.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=X(1)+SX(92) 2.325841e+22 0.000 12.444
389. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(93) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+7.2+10.5+12.1
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(195.182,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 192.8 to 195.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.07
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 46.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(93); CO2*(15), SX(93); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 192.8 to 195.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=X(1)+SX(93) 7.849146e+22 -0.517 46.650
390. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(191) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.62
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 9.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(20)=O*(11)+SX(191) 3.628000e+20 0.000 9.685
391. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.11
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 9.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(20)=O*(11)+SX(52) 3.628000e+20 0.000 9.685
392. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(94) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(94); CO2*(15), SX(94); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(21)=X(1)+SX(94) 2.325841e+22 0.000 11.530
393. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+9.7+12.2+13.4
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(145.428,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 140.2 to 145.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 36.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(95); CO2*(15), SX(95); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 140.2 to 145.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(21)=X(1)+SX(95) 7.849146e+22 -0.517 34.758
394. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(192) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(192) 3.628000e+20 0.000 9.685
395. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(189) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.02
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = -0.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(189) 3.628000e+20 0.000 9.685
396. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(191) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.5+10.6+11.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(103.837,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.82
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 29.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(191) 1.139463e+14 1.299 24.818
398. CO2*(15) + CH3OH*(22) ⇔ CHO3X(84) + CH3X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.6+10.6+11.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(101.7,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.31
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 27.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(84)+CH3X(50) 1.139463e+14 1.299 24.307
400. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(192) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.7+10.9+12.0
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(108.94,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 108.7 to 108.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.99
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 29.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 108.7 to 108.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(192) 3.418390e+14 1.299 26.037
401. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(92) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.3+10.4+11.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(108.376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 107.2 to 108.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.63
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 107.2 to 108.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(92) 1.139463e+14 1.299 25.902
402. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.4+10.5+11.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(105.883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 28.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(52) 1.139463e+14 1.299 25.307
404. CO2*(15) + CH3OH*(22) ⇔ CHO3X(85) + CH3X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.0-4.4+2.0+5.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(350.448,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 83.76
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 86.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(85)+CH3X(50) 1.139463e+14 1.299 83.759
406. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(189) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.6+11.4+12.4
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.68
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(189) 3.418390e+14 1.299 22.165
407. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(93) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+0.8+5.4+7.8
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(251.494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 250.4 to 251.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.85
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 64.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 250.4 to 251.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(93) 1.139463e+14 1.299 60.108
408. X(1) + X(1) + S(193) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(193), HCO*(16); S(193), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(193)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
409. HCO*(16) + HCO*(16) ⇔ X(1) + SX(194) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+5.8+9.5+11.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(212.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 50.74
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 51.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(194); HCO*(16), SX(194); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(194) 7.620000e+20 0.000 50.741
410. X(1) + X(1) + C2H2O3(58) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(18.9132,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 18.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(58), HCO*(16); C2H2O3(58), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 18.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O3(58)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 4.520 STICK
411. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(195) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.4+10.6+12.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(180.788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 176.5 to 180.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.18
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 45.40
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(195); HCO*(16), SX(195); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 176.5 to 180.8 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(195) 7.620000e+20 0.000 43.209
412. X(1) + X(1) + S(196) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = -7.21
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(196), COOH*(18); S(196), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(196)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
413. HCO*(16) + COOH*(18) ⇔ X(1) + SX(197) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.4+11.2+12.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(161.793,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 161.7 to 161.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.64
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 41.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(197); HCO*(16), SX(197); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 161.7 to 161.8 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(197) 7.620000e+20 0.000 38.669
414. HCO*(16) + COOH*(18) ⇔ X(1) + SX(198) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.1+13.7+14.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(91.7526,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 88.8 to 91.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.23
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 25.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(198); COOH*(18), SX(198); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 88.8 to 91.8 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(198) 7.620000e+20 0.000 21.929
415. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(113) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+9.4+12.4+13.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(174.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.70
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 47.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(113); CH2O*(19), SX(113); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(113) 3.061600e+22 0.000 41.697
416. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(51) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.36
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 4.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(51); CH2O*(19), SX(51); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(51) 3.234000e+23 0.000 18.910
419. HCO*(16) + CH3O*(20) ⇔ X(1) + SX(199) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-0.6+5.2+8.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(334.46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 79.94
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 80.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(199); HCO*(16), SX(199); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(20)=X(1)+SX(199) 7.620000e+20 0.000 79.938
420. X(1) + X(1) + C2H4O3(76) ⇔ HCO*(16) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(53.0782,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 53.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 21.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(76), HCO*(16); C2H4O3(76), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 53.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(76)=HCO*(16)+CH3O2*(21) 8.000e-03 0.000 12.686 STICK
421. HCO*(16) + CH3O2*(21) ⇔ X(1) + SX(200) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.6+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(274.371,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 272.8 to 274.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.20
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 68.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(200); HCO*(16), SX(200); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 272.8 to 274.4 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(21)=X(1)+SX(200) 7.620000e+20 0.000 65.576
422. X(1) + X(1) + C2H2O4(74) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(62.3061,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 62.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.24
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 24.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(74), HCOO*(17); C2H2O4(74), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 62.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(74)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 14.892 STICK
423. X(1) + X(1) + C2H2O4(75) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(69.0195,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 69.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.79
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 26.60
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(75), COOH*(18); C2H2O4(75), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 69.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(75)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 16.496 STICK
424. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(201) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.7+10.7+12.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(176.108,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 169.6 to 176.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.54
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 45.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(201); COOH*(18), SX(201); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 169.6 to 176.1 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(201) 7.620000e+20 0.000 42.091
425. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(114); CH2O*(19), SX(114); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(19)=X(1)+SX(114) 2.176000e+22 0.000 2.998
426. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(115) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.1+16.6+17.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(84.4422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 80.0 to 84.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.11
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 24.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(115); CH2O*(19), SX(115); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 80.0 to 84.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=X(1)+SX(115) 3.234000e+23 0.000 20.182
427. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(94.9176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.48
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 30.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=O*(11)+SX(113) 1.814000e+20 0.000 22.686
428. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -20.57
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = -12.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(19)=O*(11)+SX(51) 1.814000e+20 0.000 9.685
429. X(1) + X(1) + S(106) ⇔ HCOO*(17) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.35
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -8.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(106), CH3O*(20); S(106), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(106)=HCOO*(17)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
430. X(1) + X(1) + S(127) ⇔ HCOO*(17) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = 1.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(127), CH3O2*(21); S(127), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(127)=HCOO*(17)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
431. X(1) + X(1) + S(202) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(4.79244,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 4.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 8.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(202), COOH*(18); S(202), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 4.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(202)=COOH*(18)+COOH*(18) 1.600e-02 0.000 1.145 STICK
432. COOH*(18) + COOH*(18) ⇔ X(1) + SX(203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(203); COOH*(18), SX(203); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(203) 7.620000e+20 0.000 20.985
433. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(116) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+13.0+14.8+15.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(104.707,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 104.6 to 104.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.00
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 31.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(116); CH2O*(19), SX(116); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 104.6 to 104.7 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2O*(19)=X(1)+SX(116) 3.061600e+22 0.000 25.026
434. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(117) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(117); CH2O*(19), SX(117); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(117) 3.234000e+23 0.000 18.910
436. COOH*(18) + CH2O*(19) ⇔ CO*(14) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.2+8.2+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 61.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(19)=CO*(14)+CH3O2X(46) 1.814000e+20 0.000 55.249
437. X(1) + X(1) + S(204) ⇔ COOH*(18) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(53.4311,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 53.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.35
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 22.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(204), COOH*(18); S(204), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 53.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(204)=COOH*(18)+CH3O*(20) 8.000e-03 0.000 12.770 STICK
438. COOH*(18) + CH3O*(20) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.2+5.8+8.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(319.444,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 318.5 to 319.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.13
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 78.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(205); COOH*(18), SX(205); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 318.5 to 319.4 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(20)=X(1)+SX(205) 7.620000e+20 0.000 76.349
439. X(1) + X(1) + S(206) ⇔ COOH*(18) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(103.185,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.93
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 32.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(206), COOH*(18); S(206), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(206)=COOH*(18)+CH3O2*(21) 8.000e-03 0.000 24.662 STICK
440. COOH*(18) + CH3O2*(21) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+2.8+7.5+9.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(269.691,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 265.9 to 269.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.56
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 68.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(207); COOH*(18), SX(207); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 265.9 to 269.7 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(21)=X(1)+SX(207) 7.620000e+20 0.000 64.458
442. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+6.0+8.9+10.4
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(151.629,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.24
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 46.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(113) 1.139463e+14 1.299 36.240
444. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.82
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 3.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(51) 1.139463e+14 1.299 22.165
445. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(118) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.9+16.7+17.1
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(11.2512,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 47.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.40
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 13.99
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(118); CH2O*(19), SX(118); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 47.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O*(20)=X(1)+SX(118) 2.176000e+22 0.000 11.251
446. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(119) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+7.1+11.2+13.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(237.935,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 56.87
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 59.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(119); CH2O*(19), SX(119); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O*(20)=X(1)+SX(119) 3.234000e+23 0.000 56.868
447. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.0+14.1+14.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.151,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 20.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(208) 1.814000e+20 0.000 15.093
448. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(209) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.13
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 0.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(209) 1.814000e+20 0.000 9.685
449. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(120) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(120); CH2O*(19), SX(120); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2*(21)=X(1)+SX(120) 2.176000e+22 0.000 2.998
450. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(121) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+10.2+13.3+14.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(178.025,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 176.3 to 178.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.13
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 47.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(121); CH2O*(19), SX(121); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 176.3 to 178.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2*(21)=X(1)+SX(121) 3.234000e+23 0.000 42.549
451. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(210) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(48.865,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(210) 1.814000e+20 0.000 11.679
452. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(211) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -15.81
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = -7.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(211) 1.814000e+20 0.000 9.685
453. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.6+9.2+10.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(135.11,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.29
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 40.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(208) 5.697317e+13 1.299 32.292
457. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(210) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+6.4+9.2+10.7
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(148.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.38
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 44.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(210) 1.709195e+14 1.299 35.382
458. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(118) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.1+10.2+11.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(105.332,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.17
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 31.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(118) 5.697317e+13 1.299 25.175
459. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.06
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 19.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(209) 5.697317e+13 1.299 22.165
461. CH2O*(19) + CH3OH*(22) ⇔ CH3X(50) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-2.3+3.2+6.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(306.065,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 73.15
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 78.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3X(50)+CH3O2X(46) 5.697317e+13 1.299 73.151
463. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.89
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 15.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(211) 1.709195e+14 1.299 22.165
464. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(119) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-1.8+3.6+6.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(295.587,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 70.65
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 77.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(119) 5.697317e+13 1.299 70.647
465. X(1) + X(1) + S(212) ⇔ CH3O*(20) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(212), CH3O*(20); S(212), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(212)=CH3O*(20)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
466. X(1) + X(1) + COOCO(213) ⇔ CH3O*(20) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.37
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(213), CH3O2*(21); COOCO(213), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(213)=CH3O*(20)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
467. X(1) + X(1) + S(214) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -28.80
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -21.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(214), CH3O2*(21); S(214), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(214)=CH3O2*(21)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
482. O*(11) + CH2O2X(49) ⇔ HO2X(170) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+6.1+10.7+12.9
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(263.535,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.99
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 61.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(49)=HO2X(170)+HCO*(16) 1.405500e+24 -0.101 62.986
484. O*(11) + CH2O2X(49) ⇔ H*(10) + CHO3X(84) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43664e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.59
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 12.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(49)=H*(10)+CHO3X(84) 2.436639e+19 0.640 28.743
485. O*(11) + CH2O2X(49) ⇔ H*(10) + CHO3X(171) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-8.3+0.4+4.7
SurfaceArrhenius(A=(2.43664e+15,'m^2/(mol*s)'), n=0.639876, Ea=(489.803,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 117.07
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 116.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(49)=H*(10)+CHO3X(171) 2.436639e+19 0.640 117.066
486. OH*(12) + CH2O2X(49) ⇔ X(1) + SX(137) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.1+11.6+12.4
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(92.3771,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.82
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 15.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(137); CH2O2X(49), SX(137); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW OH*(12)+CH2O2X(49)=X(1)+SX(137) 4.663940e+19 -0.258 22.079
487. OH*(12) + CH2O2X(49) ⇔ X(1) + SX(138) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+4.9+9.8+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(279.506,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 66.80
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 64.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(138); CH2O2X(49), SX(138); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CH2O2X(49)=X(1)+SX(138) 3.234000e+23 0.000 66.804
492. H2O*(13) + CH2O2X(49) ⇔ H*(10) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+6.0+8.9+10.4
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(152.48,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.44
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 37.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O2X(49)=H*(10)+SX(137) 1.139463e+14 1.299 36.444
493. H2O*(13) + CH2O2X(49) ⇔ H*(10) + SX(138) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-4.7+1.7+5.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(357.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.43
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 86.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O2X(49)=H*(10)+SX(138) 1.139463e+14 1.299 85.431
494. CO*(14) + CH2O2X(49) ⇔ OH*(12) + SX(181) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.4+9.7+11.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(180.502,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 43.14
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O2X(49)=OH*(12)+SX(181) 1.036968e+17 0.937 43.141
498. CO*(14) + CH2O2X(49) ⇔ H*(10) + SX(184) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.72
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 22.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O2X(49)=H*(10)+SX(184) 1.036968e+17 0.937 29.088
499. CO*(14) + CH2O2X(49) ⇔ H*(10) + C2HO3X(87) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.1+11.5+12.7
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(128.672,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 127.7 to 128.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.52
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 27.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 127.7 to 128.7 kJ/mol to match endothermicity of reaction. CO*(14)+CH2O2X(49)=H*(10)+C2HO3X(87) 1.036968e+17 0.937 30.753
500. CO2*(15) + CH2O2X(49) ⇔ OH*(12) + C2HO3X(86) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+1.2+5.7+8.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(243.84,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 58.28
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = 59.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O2X(49)=OH*(12)+C2HO3X(86) 1.139463e+14 1.299 58.279
502. CO2*(15) + CH2O2X(49) ⇔ HCO*(16) + CHO3X(84) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.13
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = 21.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O2X(49)=HCO*(16)+CHO3X(84) 1.139463e+14 1.299 22.165
504. CO2*(15) + CH2O2X(49) ⇔ H*(10) + C2HO4X(90) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+6.0+8.9+10.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(153.029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 151.6 to 153.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.24
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 38.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 151.6 to 153.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(49)=H*(10)+C2HO4X(90) 1.139463e+14 1.299 36.575
505. CO2*(15) + CH2O2X(49) ⇔ H*(10) + C2HO4X(88) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.9+8.8+10.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(153.993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 151.0 to 154.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.10
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 37.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 151.0 to 154.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(49)=H*(10)+C2HO4X(88) 1.139463e+14 1.299 36.805
506. CO2*(15) + CH2O2X(49) ⇔ OH*(12) + C2HO3X(87) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+6.2+9.0+10.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(148.506,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 147.4 to 148.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.22
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 35.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 147.4 to 148.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(49)=OH*(12)+C2HO3X(87) 1.139463e+14 1.299 35.494
508. CO2*(15) + CH2O2X(49) ⇔ HCO*(16) + CHO3X(85) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.8-3.2+2.7+5.8
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(328.786,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 78.58
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 79.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O2X(49)=HCO*(16)+CHO3X(85) 1.139463e+14 1.299 78.582
510. CO2*(15) + CH2O2X(49) ⇔ H*(10) + C2HO4X(91) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.40
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = 19.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O2X(49)=H*(10)+C2HO4X(91) 1.139463e+14 1.299 22.165
511. CO2*(15) + CH2O2X(49) ⇔ H*(10) + C2HO4X(89) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+5.1+8.3+9.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(169.363,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 163.9 to 169.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.17
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = 42.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 163.9 to 169.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(49)=H*(10)+C2HO4X(89) 1.139463e+14 1.299 40.479
512. HCO*(16) + CH2O2X(49) ⇔ X(1) + SX(139) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.4+13.1+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(154.756,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 154.4 to 154.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.91
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 34.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(139); CH2O2X(49), SX(139); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 154.4 to 154.8 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O2X(49)=X(1)+SX(139) 3.061600e+22 0.000 36.988
513. HCO*(16) + CH2O2X(49) ⇔ X(1) + SX(140) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.35
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 10.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(140); CH2O2X(49), SX(140); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O2X(49)=X(1)+SX(140) 3.234000e+23 0.000 18.910
516. HCOO*(17) + CH2O2X(49) ⇔ X(1) + SX(141) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.8+17.3+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(28.7259,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.66
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 4.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(141); CH2O2X(49), SX(141); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O2X(49)=X(1)+SX(141) 2.176000e+22 0.000 6.866
517. HCOO*(17) + CH2O2X(49) ⇔ X(1) + SX(142) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+12.6+14.9+16.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(133.047,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 128.3 to 133.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.66
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 31.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(142); CH2O2X(49), SX(142); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 128.3 to 133.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O2X(49)=X(1)+SX(142) 3.234000e+23 0.000 31.799
518. HCOO*(17) + CH2O2X(49) ⇔ O*(11) + SX(139) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.2+13.6+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.2445,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 17.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O2X(49)=O*(11)+SX(139) 1.814000e+20 0.000 18.462
519. HCOO*(17) + CH2O2X(49) ⇔ O*(11) + SX(140) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.86
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -6.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O2X(49)=O*(11)+SX(140) 1.814000e+20 0.000 9.685
520. COOH*(18) + CH2O2X(49) ⇔ X(1) + SX(143) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+14.5+15.8+16.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(76.3462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 73.5 to 76.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = 16.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(143); CH2O2X(49), SX(143); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 73.5 to 76.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2O2X(49)=X(1)+SX(143) 3.061600e+22 0.000 18.247
521. COOH*(18) + CH2O2X(49) ⇔ X(1) + SX(144) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -0.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(144); CH2O2X(49), SX(144); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O2X(49)=X(1)+SX(144) 3.234000e+23 0.000 18.910
522. COOH*(18) + CH2O2X(49) ⇔ CO*(14) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.3+13.6+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(75.2423,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.98
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = 18.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O2X(49)=CO*(14)+SX(137) 1.814000e+20 0.000 17.983
523. COOH*(18) + CH2O2X(49) ⇔ CO*(14) + SX(138) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+1.6+6.5+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(280.204,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.97
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 67.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O2X(49)=CO*(14)+SX(138) 1.814000e+20 0.000 66.970
524. CH2O*(19) + CH2O2X(49) ⇔ OH*(12) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+1.7+5.9+8.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(228.4,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 54.59
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 60.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=OH*(12)+SX(113) 5.697317e+13 1.299 54.589
528. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(116) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+6.3+9.0+10.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(140.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.46
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=H*(10)+SX(116) 5.697317e+13 1.299 33.464
529. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.28
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 26.36
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=H*(10)+SX(114) 5.697317e+13 1.299 22.165
530. CH2O*(19) + CH2O2X(49) ⇔ OH*(12) + SX(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.53
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 17.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=OH*(12)+SX(51) 5.697317e+13 1.299 22.165
532. CH2O*(19) + CH2O2X(49) ⇔ HCO*(16) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5-1.2+4.0+6.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(284.403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 67.97
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 71.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=HCO*(16)+CH3O2X(46) 5.697317e+13 1.299 67.974
534. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(117) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -4.74
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=H*(10)+SX(117) 5.697317e+13 1.299 22.165
535. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+3.1+6.8+8.8
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(201.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 200.0 to 202.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.80
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 52.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 200.0 to 202.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH2O2X(49)=H*(10)+SX(115) 5.697317e+13 1.299 48.270
538. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(139) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+7.1+9.6+10.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(131.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.45
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 33.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=H*(10)+SX(139) 1.139463e+14 1.299 31.453
539. CH2O*(19) + CH2O2X(49) ⇔ H*(10) + SX(140) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.90
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 9.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(49)=H*(10)+SX(140) 1.139463e+14 1.299 22.165
540. CH2O2X(49) + CH3O*(20) ⇔ X(1) + SX(145) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+13.0+14.8+15.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(101.633,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.29
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 21.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(145); CH2O2X(49), SX(145); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3O*(20)=X(1)+SX(145) 2.176000e+22 0.000 24.291
541. CH2O2X(49) + CH3O*(20) ⇔ X(1) + SX(146) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+5.0+9.9+12.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(277.204,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 66.25
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 63.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(146); CH2O2X(49), SX(146); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3O*(20)=X(1)+SX(146) 3.234000e+23 0.000 66.253
542. CH2O2X(49) + CH3O*(20) ⇔ O*(11) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(42.1292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.07
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 8.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3O*(20)=O*(11)+SX(215) 1.814000e+20 0.000 10.069
543. CH2O2X(49) + CH3O*(20) ⇔ O*(11) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+13.9+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(45.5845,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.89
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 10.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3O*(20)=O*(11)+SX(154) 1.814000e+20 0.000 10.895
544. CH2O2X(49) + CH3O2*(21) ⇔ X(1) + SX(147) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.6+16.5+17.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(51.7361,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(147); CH2O2X(49), SX(147); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH3O2*(21)=X(1)+SX(147) 2.176000e+22 0.000 12.365
545. CH2O2X(49) + CH3O2*(21) ⇔ X(1) + SX(148) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+7.7+11.6+13.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(226.63,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 224.6 to 226.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.68
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 53.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(148); CH2O2X(49), SX(148); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 224.6 to 226.6 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH3O2*(21)=X(1)+SX(148) 3.234000e+23 0.000 54.166
546. CH2O2X(49) + CH3O2*(21) ⇔ O*(11) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3O2*(21)=O*(11)+SX(216) 1.814000e+20 0.000 9.685
547. CH2O2X(49) + CH3O2*(21) ⇔ O*(11) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -1.80
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -0.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3O2*(21)=O*(11)+SX(217) 1.814000e+20 0.000 9.685
548. CH2O2X(49) + CH3OH*(22) ⇔ OH*(12) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.7+9.9+11.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(114.088,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.27
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 27.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=OH*(12)+SX(215) 5.697317e+13 1.299 27.268
549. CH2O2X(49) + CH3OH*(22) ⇔ OH*(12) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.5+9.8+11.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(117.544,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.09
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 29.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=OH*(12)+SX(154) 5.697317e+13 1.299 28.094
552. CH2O2X(49) + CH3OH*(22) ⇔ CH3X(50) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+5.8+8.7+10.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(150.146,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.89
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 34.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=CH3X(50)+SX(137) 5.697317e+13 1.299 35.886
553. CH2O2X(49) + CH3OH*(22) ⇔ CH3X(50) + SX(138) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-4.9+1.5+4.8
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(355.108,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 84.87
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 84.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=CH3X(50)+SX(138) 5.697317e+13 1.299 84.873
556. CH2O2X(49) + CH3OH*(22) ⇔ H*(10) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.8+10.1+11.3
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(121.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.08
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 28.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=H*(10)+SX(216) 1.709195e+14 1.299 29.079
557. CH2O2X(49) + CH3OH*(22) ⇔ H*(10) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.90
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 23.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=H*(10)+SX(217) 1.709195e+14 1.299 22.165
558. CH2O2X(49) + CH3OH*(22) ⇔ H*(10) + SX(145) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+5.3+8.3+9.9
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(159.284,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 38.07
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 38.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=H*(10)+SX(145) 5.697317e+13 1.299 38.070
559. CH2O2X(49) + CH3OH*(22) ⇔ H*(10) + SX(146) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-3.8+2.2+5.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(334.856,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 80.03
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 81.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH3OH*(22)=H*(10)+SX(146) 5.697317e+13 1.299 80.032
562. CH2O2X(49) + CH2O2X(49) ⇔ OH*(12) + SX(139) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+2.8+6.6+8.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(208.368,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 49.80
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 47.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH2O2X(49)=OH*(12)+SX(139) 5.697317e+13 1.299 49.801
564. CH2O2X(49) + CH2O2X(49) ⇔ HCO*(16) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.9+9.4+10.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(128.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.71
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 28.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH2O2X(49)=HCO*(16)+SX(137) 5.697317e+13 1.299 30.708
566. CH2O2X(49) + CH2O2X(49) ⇔ H*(10) + SX(143) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+7.9+10.0+11.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(110.832,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 109.0 to 110.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.04
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 24.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 109.0 to 110.8 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH2O2X(49)=H*(10)+SX(143) 5.697317e+13 1.299 26.489
567. CH2O2X(49) + CH2O2X(49) ⇔ H*(10) + SX(141) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+6.0+8.8+10.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(146.244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 143.7 to 146.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.34
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 33.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 143.7 to 146.2 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH2O2X(49)=H*(10)+SX(141) 5.697317e+13 1.299 34.953
568. CH2O2X(49) + CH2O2X(49) ⇔ OH*(12) + SX(140) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.3+10.3+11.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(101.959,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 101.4 to 102.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.25
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 23.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 101.4 to 102.0 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH2O2X(49)=OH*(12)+SX(140) 5.697317e+13 1.299 24.369
570. CH2O2X(49) + CH2O2X(49) ⇔ HCO*(16) + SX(138) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.6-3.8+2.3+5.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(333.446,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 79.70
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 77.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH2O2X(49)=HCO*(16)+SX(138) 5.697317e+13 1.299 79.695
572. CH2O2X(49) + CH2O2X(49) ⇔ H*(10) + SX(144) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 7.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+CH2O2X(49)=H*(10)+SX(144) 5.697317e+13 1.299 22.165
573. CH2O2X(49) + CH2O2X(49) ⇔ H*(10) + SX(142) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+0.6+5.2+7.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(250.564,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 248.3 to 250.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.35
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 59.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 248.3 to 250.6 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH2O2X(49)=H*(10)+SX(142) 5.697317e+13 1.299 59.886
574. X(1) + CH2OH(38) ⇔ CH3OX(44) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -40.03
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(38), CH3OX(44); X(1), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2OH(38)=CH3OX(44) 8.500e-01 0.000 0.000 STICK
575. X(1) + CH3OX(44) ⇔ OH*(12) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.1+13.9+15.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(160.901,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 39.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(44), CH2X(54); CH3OX(44), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(44)=OH*(12)+CH2X(54) 1.460000e+24 -0.213 38.456
577. CO2(4) + CH3OX(44) ⇔ SX(192) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(136.026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 135.4 to 136.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.36
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 39.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(192); CH3OX(44), SX(192); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 135.4 to 136.0 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(44)=SX(192) 1.000e-01 0.000 32.511 STICK
578. CO2(4) + CH3OX(44) ⇔ SX(189) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(106.513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 104.8 to 106.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.06
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 32.94
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(189); CH3OX(44), SX(189); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 104.8 to 106.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(44)=SX(189) 1.000e-01 0.000 25.457 STICK
579. CH2O(6) + CH3OX(44) ⇔ SX(210) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(95.3805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 22.80
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 34.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(210); CH3OX(44), SX(210); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(44)=SX(210) 5.000e-02 0.000 22.796 STICK
580. CH2O(6) + CH3OX(44) ⇔ SX(211) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.70
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = 5.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(211); CH3OX(44), SX(211); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(44)=SX(211) 5.000e-02 0.000 17.462 STICK
581. HCOOH(7) + CH3OX(44) ⇔ SX(216) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(96.2403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.00
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 29.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(216); CH3OX(44), SX(216); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(44)=SX(216) 5.000e-02 0.000 23.002 STICK
582. HCOOH(7) + CH3OX(44) ⇔ SX(217) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.83
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 24.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(217); CH3OX(44), SX(217); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(44)=SX(217) 5.000e-02 0.000 17.462 STICK
583. CH3OX(44) + HCOOCH3(9) ⇔ SX(218) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(99.6312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.81
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 30.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(218); CH3OX(44), SX(218); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+HCOOCH3(9)=SX(218) 5.000e-02 0.000 23.812 STICK
584. CH3OX(44) + HCOOCH3(9) ⇔ SX(219) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 25.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(219); CH3OX(44), SX(219); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+HCOOCH3(9)=SX(219) 5.000e-02 0.000 17.462 STICK
585. HO2X(170) + CH2X(54) ⇔ O*(11) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -87.54
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), CH3OX(44); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+CH2X(54)=O*(11)+CH3OX(44) 1.390000e+21 0.101 4.541
588. COOH*(18) + CH2X(54) ⇔ CO*(14) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.29
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -36.32
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH3OX(44); CH2X(54), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2X(54)=CO*(14)+CH3OX(44) 1.390000e+21 0.101 4.541
590. X(1) + SX(188) ⇔ CO*(14) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.59
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -18.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(188), CH3OX(44); SX(188), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(188)=CO*(14)+CH3OX(44) 7.359755e+22 -0.106 6.489
591. CO*(14) + CH3OX(44) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-3.4+3.6+7.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(402.506,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 96.20
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 106.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(220); CO*(14), SX(220); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(44)=X(1)+SX(220) 3.799000e+21 0.000 96.201
592. CO2*(15) + CH3OX(44) ⇔ X(1) + SX(192) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.4+14.3+15.2
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(109.581,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 108.3 to 109.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.89
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = 26.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(192); CO2*(15), SX(192); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 108.3 to 109.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(44)=X(1)+SX(192) 1.243000e+22 0.000 26.191
593. CO2*(15) + CH3OX(44) ⇔ X(1) + SX(189) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.59
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = 19.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(189); CO2*(15), SX(189); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(44)=X(1)+SX(189) 7.849146e+22 -0.517 33.105
594. CO2*(15) + CH3OX(44) ⇔ CHO3X(84) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.8+10.0+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(187.733,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 187.0 to 187.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.69
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = 47.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 187.0 to 187.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(44)=CHO3X(84)+CH2X(54) 3.628000e+20 0.000 44.869
596. CO2*(15) + CH3OX(44) ⇔ CHO3X(85) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-6.2+1.4+5.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(435.747,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 104.15
S298 (cal/mol*K) = -6.75
G298 (kcal/mol) = 106.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(44)=CHO3X(85)+CH2X(54) 3.628000e+20 0.000 104.146
598. X(1) + X(1) + C2H4O2(61) ⇔ HCO*(16) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.99
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(61), CH3OX(44); C2H4O2(61), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(61)=HCO*(16)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
599. HCO*(16) + CH3OX(44) ⇔ X(1) + SX(221) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+3.4+7.9+10.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(257.266,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 61.49
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 61.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(221); HCO*(16), SX(221); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(44)=X(1)+SX(221) 7.620000e+20 0.000 61.488
600. X(1) + X(1) + C2H4O3(76) ⇔ HCOO*(17) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(34.0828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.14
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 18.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(76), CH3OX(44); C2H4O3(76), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(76)=HCOO*(17)+CH3OX(44) 8.000e-03 0.000 8.146 STICK
601. X(1) + X(1) + C2H4O3(77) ⇔ COOH*(18) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.99
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 5.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(77), CH3OX(44); C2H4O3(77), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(77)=COOH*(18)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
602. COOH*(18) + CH3OX(44) ⇔ X(1) + SX(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(133.758,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 132.6 to 133.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.68
S298 (cal/mol*K) = -10.70
G298 (kcal/mol) = 34.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(222); COOH*(18), SX(222); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 132.6 to 133.8 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3OX(44)=X(1)+SX(222) 7.620000e+20 0.000 31.969
603. CH2O*(19) + CH3OX(44) ⇔ X(1) + SX(210) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.8+13.3+14.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(147.632,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.28
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 40.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(210); CH2O*(19), SX(210); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3OX(44)=X(1)+SX(210) 3.061600e+22 0.000 35.285
604. CH2O*(19) + CH3OX(44) ⇔ X(1) + SX(211) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 12.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(211); CH2O*(19), SX(211); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3OX(44)=X(1)+SX(211) 3.234000e+23 0.000 18.910
605. CH2O*(19) + CH3OX(44) ⇔ CH2X(54) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+6.7+9.9+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(182.617,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.65
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 47.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3OX(44)=CH2X(54)+CH3O2*(21) 1.814000e+20 0.000 43.646
607. CH2O*(19) + CH3OX(44) ⇔ CH2X(54) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.6-4.2+2.6+6.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(391.365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 97.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3OX(44)=CH2X(54)+CH3O2X(46) 1.814000e+20 0.000 93.538
609. X(1) + X(1) + COCO(223) ⇔ CH3O*(20) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(223), CH3OX(44); COCO(223), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(223)=CH3O*(20)+CH3OX(44) 8.000e-03 0.000 0.000 STICK
610. X(1) + X(1) + OCOCO(224) ⇔ CH3OX(44) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(11.0726,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 11.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.08
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 11.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(224), CH3OX(44); OCOCO(224), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 11.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OCOCO(224)=CH3OX(44)+CH3O2*(21) 1.600e-02 0.000 2.646 STICK
611. CH2O2X(49) + CH3OX(44) ⇔ X(1) + SX(216) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+12.2+14.3+15.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(121.261,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 28.98
S298 (cal/mol*K) = 12.34
G298 (kcal/mol) = 25.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(216); CH2O2X(49), SX(216); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3OX(44)=X(1)+SX(216) 3.061600e+22 0.000 28.982
612. CH2O2X(49) + CH3OX(44) ⇔ X(1) + SX(217) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.7+16.3+17.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(91.2371,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.81
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = 20.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(217); CH2O2X(49), SX(217); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3OX(44)=X(1)+SX(217) 3.234000e+23 0.000 21.806
613. CH2O2X(49) + CH3OX(44) ⇔ CH2X(54) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+4.0+8.1+10.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(235.445,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 56.27
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = 54.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3OX(44)=CH2X(54)+SX(137) 1.814000e+20 0.000 56.273
615. CH2O2X(49) + CH3OX(44) ⇔ CH2X(54) + SX(138) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.7-6.7+0.9+4.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(440.407,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 105.26
S298 (cal/mol*K) = 5.55
G298 (kcal/mol) = 103.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3OX(44)=CH2X(54)+SX(138) 1.814000e+20 0.000 105.260
617. X(1) + X(1) + OCCO(225) ⇔ CH3OX(44) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(225), CH3OX(44); OCCO(225), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(225)=CH3OX(44)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
618. X(1) + CH3(36) ⇔ CH3X(50) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -32.68
G298 (kcal/mol) = -24.46
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3(36), CH3X(50); X(1), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3(36)=CH3X(50) 8.500e-01 0.000 0.000 STICK
619. H*(10) + CH2X(54) ⇔ X(1) + CH3X(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.2+17.2+17.7
SurfaceArrhenius(A=(3.09e+19,'m^2/(mol*s)'), n=-0.087, Ea=(57200,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -22.88
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(54), CH3X(50); H*(10), CH3X(50); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None H*(10)+CH2X(54)=X(1)+CH3X(50) 3.090000e+23 -0.087 13.671
620. CO2(4) + CH3X(50) ⇔ SX(191) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.22
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 22.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(191); CH3X(50), SX(191); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3X(50)=SX(191) 1.000e-01 0.000 17.462 STICK
621. CO2(4) + CH3X(50) ⇔ SX(52) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.71
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 21.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(52); CH3X(50), SX(52); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3X(50)=SX(52) 1.000e-01 0.000 17.462 STICK
622. CH2O(6) + CH3X(50) ⇔ SX(208) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = 13.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(208); CH3X(50), SX(208); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(50)=SX(208) 5.000e-02 0.000 17.462 STICK
623. CH2O(6) + CH3X(50) ⇔ SX(209) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = -6.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(209); CH3X(50), SX(209); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(50)=SX(209) 5.000e-02 0.000 17.462 STICK
624. HCOOH(7) + CH3X(50) ⇔ SX(215) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.22
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = 11.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(215); CH3X(50), SX(215); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(50)=SX(215) 5.000e-02 0.000 17.462 STICK
625. HCOOH(7) + CH3X(50) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.04
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 13.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); CH3X(50), SX(154); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(50)=SX(154) 5.000e-02 0.000 17.462 STICK
626. CH3X(50) + HCOOCH3(9) ⇔ SX(226) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.03
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = 13.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(226); CH3X(50), SX(226); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(50)+HCOOCH3(9)=SX(226) 5.000e-02 0.000 17.462 STICK
627. CH3X(50) + HCOOCH3(9) ⇔ SX(227) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.73
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 14.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(227); CH3X(50), SX(227); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(50)+HCOOCH3(9)=SX(227) 5.000e-02 0.000 17.462 STICK
629. OH*(12) + CH2X(54) ⇔ O*(11) + CH3X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [O;*-C-H] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -24.98
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH3X(50); CH2X(54), O*(11); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*-C-H] ! family: Surface_Abstraction ! metal: None OH*(12)+CH2X(54)=O*(11)+CH3X(50) 1.390000e+21 0.101 4.541
630. HCO*(16) + CH2X(54) ⇔ CO*(14) + CH3X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3X(50); CH2X(54), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2X(54)=CO*(14)+CH3X(50) 2.141079e+21 0.051 2.271
632. CO*(14) + CH3X(50) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7+0.4+6.2+9.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(328.109,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 78.42
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 97.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(50), SX(228); CO*(14), SX(228); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3X(50)=X(1)+SX(228) 3.799000e+21 0.000 78.420
633. CO2*(15) + CH3X(50) ⇔ X(1) + SX(191) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.75
S298 (cal/mol*K) = -8.49
G298 (kcal/mol) = 9.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(191); CO2*(15), SX(191); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(50)=X(1)+SX(191) 1.243000e+22 0.000 20.063
634. CO2*(15) + CH3X(50) ⇔ X(1) + SX(52) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.24
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = 8.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(52); CO2*(15), SX(52); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(50)=X(1)+SX(52) 7.849146e+22 -0.517 33.105
635. CO2*(15) + CH3X(50) ⇔ HCOO*(17) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+7.2+10.4+12.1
SurfaceArrhenius(A=(1.0884e+17,'m^2/(mol*s)'), n=0, Ea=(189.275,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 45.24
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3X(50)=HCOO*(17)+CH2X(54) 1.088400e+21 0.000 45.238
636. CO2*(15) + CH3X(50) ⇔ COOH*(18) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.5+13.4+14.3
SurfaceArrhenius(A=(1.0884e+17,'m^2/(mol*s)'), n=0, Ea=(105.811,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 104.7 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.02
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = 28.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 104.7 to 105.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(50)=COOH*(18)+CH2X(54) 1.088400e+21 0.000 25.289
638. HCO*(16) + CH3X(50) ⇔ X(1) + SX(230) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.0+9.6+11.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(208.12,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 49.74
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 51.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(50), SX(230); HCO*(16), SX(230); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3X(50)=X(1)+SX(230) 7.620000e+20 0.000 49.742
639. X(1) + X(1) + S(231) ⇔ COOH*(18) + CH3X(50) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(76.0294,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 76.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 26.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(231), CH3X(50); S(231), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 76.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(231)=COOH*(18)+CH3X(50) 1.600e-02 0.000 18.171 STICK
640. COOH*(18) + CH3X(50) ⇔ X(1) + SX(232) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = 23.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(50), SX(232); COOH*(18), SX(232); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3X(50)=X(1)+SX(232) 7.620000e+20 0.000 20.985
641. CH2O*(19) + CH3X(50) ⇔ X(1) + SX(208) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.22
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = 20.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(208); CH2O*(19), SX(208); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(50)=X(1)+SX(208) 3.061600e+22 0.000 15.681
642. CH2O*(19) + CH3X(50) ⇔ X(1) + SX(209) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = 0.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(209); CH2O*(19), SX(209); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(50)=X(1)+SX(209) 3.234000e+23 0.000 18.910
643. CH2O*(19) + CH3X(50) ⇔ CH2X(54) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.5+13.9+14.6
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(80.9545,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.17
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = 26.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3X(50)=CH2X(54)+CH3O*(20) 5.442000e+20 0.000 19.349
644. CH2O*(19) + CH3X(50) ⇔ CH2X(54) + CH3OX(44) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.49
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = 13.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3X(50)=CH2X(54)+CH3OX(44) 5.442000e+20 0.000 9.685
645. X(1) + X(1) + DME(233) ⇔ CH3X(50) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: DME(233), CH3X(50); DME(233), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+DME(233)=CH3X(50)+CH3O*(20) 1.600e-02 0.000 2.445 STICK
646. X(1) + X(1) + COCO(223) ⇔ CH3X(50) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(60.6325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 60.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.98
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 23.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(223), CH3X(50); COCO(223), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 60.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+COCO(223)=CH3X(50)+CH3O2*(21) 8.000e-03 0.000 14.492 STICK
647. CH2O2X(49) + CH3X(50) ⇔ X(1) + SX(215) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = 4.26
G298 (kcal/mol) = 7.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(215); CH2O2X(49), SX(215); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3X(50)=X(1)+SX(215) 3.061600e+22 0.000 15.681
648. CH2O2X(49) + CH3X(50) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.02
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 9.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(154); CH2O2X(49), SX(154); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3X(50)=X(1)+SX(154) 3.234000e+23 0.000 18.910
649. CH2O2X(49) + CH3X(50) ⇔ CH2X(54) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.1+10.3+11.9
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(184.191,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.02
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = 45.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3X(50)=CH2X(54)+CH3O2*(21) 5.442000e+20 0.000 44.023
650. CH2O2X(49) + CH3X(50) ⇔ CH2X(54) + CH3O2X(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.0+12.3+13.4
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(128.726,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 30.77
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = 31.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3X(50)=CH2X(54)+CH3O2X(47) 5.442000e+20 0.000 30.766
652. X(1) + X(1) + C2H6(235) ⇔ CH3X(50) + CH3X(50) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(93.3751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -27.25
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(235), CH3X(50); C2H6(235), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6(235)=CH3X(50)+CH3X(50) 1.600e-02 0.000 22.317 STICK
653. H2(2) + CH2(S)(35) ⇔ CH4(39) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), CH4(39); H2(2), CH4(39); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(35)=CH4(39) 7.188190e+10 0.444 -1.216
654. H(23) + CH3(36) ⇔ CH4(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(36), CH4(39); H(23), CH4(39); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(23)+CH3(36)=CH4(39) 1.930000e+14 0.000 0.270
657. HCO(31) + CH3(36) ⇔ CO(3) + CH4(39) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(36), CH4(39); HCO(31), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(31)+CH3(36)=CO(3)+CH4(39) 4.000000e+13 0.000 0.000
659. CO2(4) + CH4(39) ⇔ S(231) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(39), S(231); CO2(4), S(231); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(4)+CH4(39)=S(231) 3.624000e+04 2.830 79.200
660. HOCO(34) + CH3(36) ⇔ CO2(4) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); HOCO(34), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(34)+CH3(36)=CO2(4)+CH4(39) 1.692576e+13 -0.250 0.000
661. CHO2(33) + CH3(36) ⇔ CO2(4) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(33)+CH3(36)=CO2(4)+CH4(39) 3.397145e+12 -0.157 1.146
662. CH3(36) + CH2OH(38) ⇔ CH2O(6) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH2OH(38), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(36)+CH2OH(38)=CH2O(6)+CH4(39) 8.490000e+13 0.000 0.000
663. CH3(36) + CH3O(37) ⇔ CH2O(6) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(36)+CH3O(37)=CH2O(6)+CH4(39) 7.571738e+13 -0.509 -0.014
664. CH3(36) + CH3O2(55) ⇔ HCOOH(7) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH3O2(55), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+CH3O2(55)=HCOOH(7)+CH4(39) 3.385153e+13 -0.250 0.000
665. CH3(36) + HOCH2O(45) ⇔ HCOOH(7) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+HOCH2O(45)=HCOOH(7)+CH4(39) 4.326064e+11 0.133 0.055
666. CH3(36) + C2H5O2(56) ⇔ CH4(39) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); C2H5O2(56), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(36)+C2H5O2(56)=CH4(39)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
667. CH3(36) + C2H5O2(57) ⇔ CH4(39) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+C2H5O2(57)=CH4(39)+HCOOCH3(9) 4.326064e+11 0.133 0.055
674. CO2*(15) + CH4X(236) ⇔ H*(10) + SX(191) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.9+11.0+12.1
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(108.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 105.9 to 108.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = -31.22
G298 (kcal/mol) = 34.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 105.9 to 108.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(236)=H*(10)+SX(191) 4.557854e+14 1.299 25.853
676. CO2*(15) + CH4X(236) ⇔ H*(10) + SX(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.8+10.9+12.1
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(110.767,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 107.9 to 110.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -27.30
G298 (kcal/mol) = 33.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 107.9 to 110.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(236)=H*(10)+SX(52) 4.557854e+14 1.299 26.474
678. CH2O*(19) + CH4X(236) ⇔ H*(10) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+7.1+9.7+11.1
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(137.163,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.78
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 45.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(236)=H*(10)+SX(208) 2.278927e+14 1.299 32.783
680. CH2O*(19) + CH4X(236) ⇔ H*(10) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.55
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 25.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(236)=H*(10)+SX(209) 2.278927e+14 1.299 22.165
682. CH2O2X(49) + CH4X(236) ⇔ H*(10) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+8.2+10.4+11.6
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(116.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 116.1 to 116.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.76
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 33.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 116.1 to 116.2 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH4X(236)=H*(10)+SX(215) 2.278927e+14 1.299 27.775
684. CH2O2X(49) + CH4X(236) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+8.0+10.3+11.5
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(119.681,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 119.6 to 119.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.58
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 35.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 119.6 to 119.7 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH4X(236)=H*(10)+SX(154) 2.278927e+14 1.299 28.604
685. X(1) + CH3O2(55) ⇔ CH3O2X(47) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O2(55), CH3O2X(47); X(1), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O2(55)=CH3O2X(47) 8.500e-01 0.000 0.000 STICK
687. X(1) + CH3O2X(47) ⇔ H*(10) + SX(168) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.9+15.5
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(77.5436,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.34
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 22.60
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2X(47), SX(168); CH3O2X(47), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction. X(1)+CH3O2X(47)=H*(10)+SX(168) 3.710000e+21 0.000 18.533
688. CO2(4) + CH3O2X(47) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.97
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 23.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(237); CH3O2X(47), SX(237); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2X(47)=SX(237) 1.000e-01 0.000 17.462 STICK
689. CO2(4) + CH3O2X(47) ⇔ SX(238) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.84
S298 (cal/mol*K) = -30.64
G298 (kcal/mol) = 21.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(238); CH3O2X(47), SX(238); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2X(47)=SX(238) 1.000e-01 0.000 17.462 STICK
690. CH2O(6) + CH3O2X(47) ⇔ SX(239) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.53
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 17.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(239); CH3O2X(47), SX(239); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2X(47)=SX(239) 5.000e-02 0.000 17.462 STICK
691. CH2O(6) + CH3O2X(47) ⇔ SX(240) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -40.70
G298 (kcal/mol) = -6.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(240); CH3O2X(47), SX(240); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2X(47)=SX(240) 5.000e-02 0.000 17.462 STICK
692. HCOOH(7) + CH3O2X(47) ⇔ SX(241) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = 16.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(241); CH3O2X(47), SX(241); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2X(47)=SX(241) 5.000e-02 0.000 17.462 STICK
693. HCOOH(7) + CH3O2X(47) ⇔ SX(242) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.61
S298 (cal/mol*K) = -31.58
G298 (kcal/mol) = 13.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(242); CH3O2X(47), SX(242); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2X(47)=SX(242) 5.000e-02 0.000 17.462 STICK
694. CH3O2X(47) + HCOOCH3(9) ⇔ SX(243) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.89
S298 (cal/mol*K) = -31.68
G298 (kcal/mol) = 18.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(243); CH3O2X(47), SX(243); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(47)+HCOOCH3(9)=SX(243) 5.000e-02 0.000 17.462 STICK
695. CH3O2X(47) + HCOOCH3(9) ⇔ SX(244) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.42
S298 (cal/mol*K) = -33.57
G298 (kcal/mol) = 14.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(244); CH3O2X(47), SX(244); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(47)+HCOOCH3(9)=SX(244) 5.000e-02 0.000 17.462 STICK
697. HO2X(170) + CH2OX(167) ⇔ O*(11) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -70.28
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = -71.77
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), CH3O2X(47); CH2OX(167), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+CH2OX(167)=O*(11)+CH3O2X(47) 1.390000e+21 0.101 4.541
698. O*(11) + CH3O2X(47) ⇔ OH*(12) + SX(168) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.8+14.4+15.1
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(90.8053,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 90.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.76
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = 24.70
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), OH*(12); O*(11), SX(168); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 90.8 kJ/mol to match endothermicity of reaction. O*(11)+CH3O2X(47)=OH*(12)+SX(168) 3.298000e+21 0.000 21.703
699. X(1) + SX(137) ⇔ O*(11) + CH3O2X(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.95
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -9.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(137), CH3O2X(47); SX(137), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(137)=O*(11)+CH3O2X(47) 8.733000e+20 0.000 10.838
700. X(1) + X(1) + CH4O3(245) ⇔ OH*(12) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.024, n=0, Ea=(34.6162,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.19
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(245), CH3O2X(47); CH4O3(245), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O3(245)=OH*(12)+CH3O2X(47) 2.400e-02 0.000 8.273 STICK
702. HCO*(16) + SX(168) ⇔ CO*(14) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.60
S298 (cal/mol*K) = 7.73
G298 (kcal/mol) = -24.90
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3O2X(47); SX(168), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(168)=CO*(14)+CH3O2X(47) 2.141079e+21 0.051 2.271
703. X(1) + SX(246) ⇔ CO*(14) + CH3O2X(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -3.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(246), CH3O2X(47); SX(246), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(246)=CO*(14)+CH3O2X(47) 7.359755e+22 -0.106 6.489
704. CO*(14) + CH3O2X(47) ⇔ X(1) + SX(247) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-1.9+4.6+7.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(373.699,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 372.7 to 373.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.08
S298 (cal/mol*K) = -20.85
G298 (kcal/mol) = 95.30
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(47), SX(247); CO*(14), SX(247); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 372.7 to 373.7 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2X(47)=X(1)+SX(247) 3.799000e+21 0.000 89.316
705. CO2*(15) + CH3O2X(47) ⇔ X(1) + SX(237) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.50
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 10.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(237); CO2*(15), SX(237); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2X(47)=X(1)+SX(237) 1.243000e+22 0.000 20.063
706. CO2*(15) + CH3O2X(47) ⇔ X(1) + SX(238) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.37
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = 8.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(238); CO2*(15), SX(238); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2X(47)=X(1)+SX(238) 7.849146e+22 -0.517 33.105
707. CO2*(15) + CH3O2X(47) ⇔ CHO3X(84) + CH2OX(167) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+10.8+12.8+13.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(116.417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 110.6 to 116.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.42
S298 (cal/mol*K) = -17.15
G298 (kcal/mol) = 31.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 110.6 to 116.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(47)=CHO3X(84)+CH2OX(167) 7.256000e+20 0.000 27.824
708. CO2*(15) + CH3O2X(47) ⇔ HCOO*(17) + SX(168) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.1+10.3+11.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(180.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.10
S298 (cal/mol*K) = -16.59
G298 (kcal/mol) = 48.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(47)=HCOO*(17)+SX(168) 3.628000e+20 0.000 43.121
709. CO2*(15) + CH3O2X(47) ⇔ CHO3X(85) + CH2OX(167) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-2.1+4.2+7.4
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(362.871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 359.3 to 362.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.88
S298 (cal/mol*K) = -15.15
G298 (kcal/mol) = 90.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 359.3 to 362.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(47)=CHO3X(85)+CH2OX(167) 7.256000e+20 0.000 86.728
710. CO2*(15) + CH3O2X(47) ⇔ COOH*(18) + SX(168) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.5+13.2+14.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(97.3863,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.88
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = 27.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(47)=COOH*(18)+SX(168) 3.628000e+20 0.000 23.276
711. X(1) + X(1) + S(248) ⇔ HCO*(16) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = -31.59
G298 (kcal/mol) = 3.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(248), CH3O2X(47); S(248), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(248)=HCO*(16)+CH3O2X(47) 1.600e-02 0.000 0.000 STICK
712. HCO*(16) + CH3O2X(47) ⇔ X(1) + SX(249) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+6.1+9.7+11.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(207.021,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 206.1 to 207.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.27
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = 50.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(47), SX(249); HCO*(16), SX(249); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 206.1 to 207.0 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2X(47)=X(1)+SX(249) 7.620000e+20 0.000 49.479
713. X(1) + X(1) + S(128) ⇔ HCOO*(17) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(80.9666,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.35
S298 (cal/mol*K) = -26.93
G298 (kcal/mol) = 29.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(128), CH3O2X(47); S(128), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 81.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(128)=HCOO*(17)+CH3O2X(47) 8.000e-03 0.000 19.351 STICK
714. X(1) + X(1) + S(250) ⇔ COOH*(18) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(49.6815,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 49.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.40
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 21.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(250), CH3O2X(47); S(250), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 49.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(250)=COOH*(18)+CH3O2X(47) 1.600e-02 0.000 11.874 STICK
715. COOH*(18) + CH3O2X(47) ⇔ X(1) + SX(251) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 19.47
S298 (cal/mol*K) = -14.87
G298 (kcal/mol) = 23.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(47), SX(251); COOH*(18), SX(251); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O2X(47)=X(1)+SX(251) 7.620000e+20 0.000 20.985
716. CH2O*(19) + CH3O2X(47) ⇔ X(1) + SX(239) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+14.5+15.8+16.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(76.6289,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 75.4 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.01
S298 (cal/mol*K) = -19.90
G298 (kcal/mol) = 23.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(239); CH2O*(19), SX(239); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 75.4 to 76.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(47)=X(1)+SX(239) 3.061600e+22 0.000 18.315
717. CH2O*(19) + CH3O2X(47) ⇔ X(1) + SX(240) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = -21.23
G298 (kcal/mol) = 0.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(240); CH2O*(19), SX(240); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2X(47)=X(1)+SX(240) 3.234000e+23 0.000 18.910
719. CH2O*(19) + CH3O2X(47) ⇔ SX(168) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+12.5+13.7+14.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(72.5302,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 71.2 to 72.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.03
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 26.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 71.2 to 72.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(47)=SX(168)+CH3O*(20) 1.814000e+20 0.000 17.335
720. CH2O*(19) + CH3O2X(47) ⇔ CH2OX(167) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7-0.1+5.5+8.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(318.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 314.9 to 318.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.27
S298 (cal/mol*K) = -23.33
G298 (kcal/mol) = 82.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 314.9 to 318.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(47)=CH2OX(167)+CH3O2X(46) 3.628000e+20 0.000 76.104
721. CH2O*(19) + CH3O2X(47) ⇔ SX(168) + CH3OX(44) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.35
S298 (cal/mol*K) = -31.64
G298 (kcal/mol) = 12.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2X(47)=SX(168)+CH3OX(44) 1.814000e+20 0.000 9.685
722. X(1) + X(1) + S(252) ⇔ CH3O*(20) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(8.203,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 8.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.72
S298 (cal/mol*K) = -34.83
G298 (kcal/mol) = 13.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(252), CH3O2X(47); S(252), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 8.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(252)=CH3O*(20)+CH3O2X(47) 8.000e-03 0.000 1.961 STICK
723. X(1) + X(1) + S(253) ⇔ CH3O2*(21) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(57.9564,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 58.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.29
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = 23.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(253), CH3O2X(47); S(253), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 58.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(253)=CH3O2*(21)+CH3O2X(47) 8.000e-03 0.000 13.852 STICK
724. CH2O2X(49) + CH3O2X(47) ⇔ X(1) + SX(241) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.06
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = 13.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(241); CH2O2X(49), SX(241); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3O2X(47)=X(1)+SX(241) 3.061600e+22 0.000 15.681
725. CH2O2X(49) + CH3O2X(47) ⇔ X(1) + SX(242) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.59
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 9.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(242); CH2O2X(49), SX(242); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+CH3O2X(47)=X(1)+SX(242) 3.234000e+23 0.000 18.910
726. CH2O2X(49) + CH3O2X(47) ⇔ CH2OX(167) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+8.1+10.9+12.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(162.75,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 159.0 to 162.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.00
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = 38.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 159.0 to 162.8 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH3O2X(47)=CH2OX(167)+SX(137) 3.628000e+20 0.000 38.898
727. CH2O2X(49) + CH3O2X(47) ⇔ SX(168) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+7.1+10.1+11.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(175.525,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 175.2 to 175.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.88
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = 45.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 175.2 to 175.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH3O2X(47)=SX(168)+CH3O2*(21) 1.814000e+20 0.000 41.951
728. CH2O2X(49) + CH3O2X(47) ⇔ CH2OX(167) + SX(138) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-2.6+3.8+7.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(366.267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 364.0 to 366.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.99
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 87.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 364.0 to 366.3 kJ/mol to match endothermicity of reaction. CH2O2X(49)+CH3O2X(47)=CH2OX(167)+SX(138) 3.628000e+20 0.000 87.540
729. CH2O2X(49) + CH3O2X(47) ⇔ SX(168) + CH3O2X(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+10.0+12.1+13.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(119.769,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.63
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = 30.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+CH3O2X(47)=SX(168)+CH3O2X(47) 1.814000e+20 0.000 28.625
730. X(1) + X(1) + S(254) ⇔ CH3OX(44) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = 8.44
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(254), CH3O2X(47); S(254), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(254)=CH3OX(44)+CH3O2X(47) 1.600e-02 0.000 0.000 STICK
731. X(1) + X(1) + S(255) ⇔ CH3X(50) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(69.6101,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 69.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.45
S298 (cal/mol*K) = -28.05
G298 (kcal/mol) = 25.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(255), CH3O2X(47); S(255), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 69.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(255)=CH3X(50)+CH3O2X(47) 1.600e-02 0.000 16.637 STICK
732. X(1) + X(1) + S(256) ⇔ CH3O2X(47) + CH3O2X(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(45.312,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 45.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.59
S298 (cal/mol*K) = -25.86
G298 (kcal/mol) = 20.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(256), CH3O2X(47); S(256), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 45.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(256)=CH3O2X(47)+CH3O2X(47) 1.600e-02 0.000 10.830 STICK
733. OH(26) + CH2OH(38) ⇔ CH4O2(169) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.56
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = -86.00
! Template reaction: R_Recombination ! Flux pairs: CH2OH(38), CH4O2(169); OH(26), CH4O2(169); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+CH2OH(38)=CH4O2(169) 7.700000e+13 0.000 0.000
734. H(23) + HOCH2O(45) ⇔ CH4O2(169) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -104.09
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -95.58
! Template reaction: R_Recombination ! Flux pairs: HOCH2O(45), CH4O2(169); H(23), CH4O2(169); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCH2O(45)=CH4O2(169) 2.805150e+12 0.315 0.000
735. H(23) + CH3O2(55) ⇔ CH4O2(169) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.61
S298 (cal/mol*K) = -31.03
G298 (kcal/mol) = -88.36
! Template reaction: R_Recombination ! Flux pairs: CH3O2(55), CH4O2(169); H(23), CH4O2(169); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O2(55)=CH4O2(169) 7.882130e+12 0.315 0.000
737. CO(3) + CH4O2(169) ⇔ C2H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.2-2.6-0.2
Arrhenius(A=(0.254,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 7 used for CO;CsO_H Exact match found for rate rule [CO;CsO_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -1.17
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4O2(169), C2H4O3(76); CO(3), C2H4O3(76); ! From training reaction 7 used for CO;CsO_H ! Exact match found for rate rule [CO;CsO_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH4O2(169)=C2H4O3(76) 2.540000e-01 3.700 53.360
738. CO(3) + CH4O2(169) ⇔ S(248) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-11.6-5.2-2.0
Arrhenius(A=(1.532e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/O2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -5.61
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = 2.71
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4O2(169), S(248); CO(3), S(248); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/O2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH4O2(169)=S(248) 1.532000e+06 2.070 82.200
739. HCO(31) + HOCH2O(45) ⇔ CO(3) + CH4O2(169) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for O_rad/NonDeC;HCO Exact match found for rate rule [O_rad/NonDeC;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -88.31
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -86.48
! Template reaction: CO_Disproportionation ! Flux pairs: HOCH2O(45), CH4O2(169); HCO(31), CO(3); ! From training reaction 4 used for O_rad/NonDeC;HCO ! Exact match found for rate rule [O_rad/NonDeC;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(31)+HOCH2O(45)=CO(3)+CH4O2(169) 9.030000e+13 0.000 0.000
740. HCO(31) + CH3O2(55) ⇔ CO(3) + CH4O2(169) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/O2;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -81.84
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -79.27
! Template reaction: CO_Disproportionation ! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/O2;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+CH3O2(55)=CO(3)+CH4O2(169) 1.200000e+14 0.000 0.000
741. CO2(4) + CH4O2(169) ⇔ S(128) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(0.424,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/O2] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = -26.00
G298 (kcal/mol) = 18.96
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4O2(169), S(128); CO2(4), S(128); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/O2] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4O2(169)=S(128) 4.240000e+05 2.130 77.000
742. CO2(4) + CH4O2(169) ⇔ S(250) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(424000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/O2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = 6.76
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4O2(169), S(250); CO2(4), S(250); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/O2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4O2(169)=S(250) 4.240000e+05 2.130 77.000
743. HOCO(34) + CH3O2(55) ⇔ CO2(4) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/O2;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -95.63
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -91.82
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); HOCO(34), CO2(4); ! Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/O2;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+CH3O2(55)=CO2(4)+CH4O2(169) 2.350000e+12 0.000 0.000
744. HOCO(34) + HOCH2O(45) ⇔ CO2(4) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.10
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -99.03
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+HOCH2O(45)=CO2(4)+CH4O2(169) 2.410000e+13 0.000 0.000
745. CHO2(33) + CH3O2(55) ⇔ CO2(4) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(10131,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -109.07
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -104.99
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(33)+CH3O2(55)=CO2(4)+CH4O2(169) 1.013099e+10 0.490 0.912
746. CHO2(33) + HOCH2O(45) ⇔ CO2(4) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.54
S298 (cal/mol*K) = -11.22
G298 (kcal/mol) = -112.20
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+HOCH2O(45)=CO2(4)+CH4O2(169) 2.410000e+13 0.000 0.000
747. CH2OH(38) + CH3O2(55) ⇔ CH2O(6) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.97
S298 (cal/mol*K) = -9.56
G298 (kcal/mol) = -65.12
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); CH2OH(38), CH2O(6); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+CH3O2(55)=CH2O(6)+CH4O2(169) 2.350000e+12 0.000 0.000
748. CH2OH(38) + HOCH2O(45) ⇔ CH2O(6) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.44
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -72.33
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+HOCH2O(45)=CH2O(6)+CH4O2(169) 2.410000e+13 0.000 0.000
749. CH3O(37) + CH3O2(55) ⇔ CH2O(6) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.8+5.8
Arrhenius(A=(6.12832e+06,'m^3/(mol*s)'), n=-0.311111, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/O2;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -74.92
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/O2;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3O2(55)=CH2O(6)+CH4O2(169) 6.128317e+12 -0.311 0.000
750. CH3O(37) + HOCH2O(45) ⇔ CH2O(6) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -83.14
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -82.14
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+HOCH2O(45)=CH2O(6)+CH4O2(169) 7.230000e+13 0.000 0.000
751. CH3O2(55) + CH3O2(55) ⇔ HCOOH(7) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.93
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -85.64
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); CH3O2(55), HCOOH(7); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+CH3O2(55)=HCOOH(7)+CH4O2(169) 4.700000e+12 0.000 0.000
752. HOCH2O(45) + CH3O2(55) ⇔ HCOOH(7) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.40
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.86
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+CH3O2(55)=HCOOH(7)+CH4O2(169) 4.820000e+13 0.000 0.000 DUPLICATE
753. HOCH2O(45) + CH3O2(55) ⇔ HCOOH(7) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.40
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.86
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+CH3O2(55)=HCOOH(7)+CH4O2(169) 2.529580e+08 1.000 0.237 DUPLICATE
754. HOCH2O(45) + HOCH2O(45) ⇔ HCOOH(7) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = -100.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+HOCH2O(45)=HCOOH(7)+CH4O2(169) 4.820000e+13 0.000 0.000
755. CH3O2(55) + C2H5O2(56) ⇔ CH4O2(169) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -84.85
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); C2H5O2(56), HCOOCH3(9); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O2(55)+C2H5O2(56)=CH4O2(169)+HCOOCH3(9) 2.350000e+12 0.000 0.000
756. HOCH2O(45) + C2H5O2(56) ⇔ CH4O2(169) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.77
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -92.06
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HOCH2O(45)+C2H5O2(56)=CH4O2(169)+HCOOCH3(9) 2.410000e+13 0.000 0.000
757. CH3O2(55) + C2H5O2(57) ⇔ CH4O2(169) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.94
S298 (cal/mol*K) = -8.76
G298 (kcal/mol) = -93.33
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H5O2(57)=CH4O2(169)+HCOOCH3(9) 2.529580e+08 1.000 0.237
758. HOCH2O(45) + C2H5O2(57) ⇔ CH4O2(169) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.42
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -100.54
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H5O2(57)=CH4O2(169)+HCOOCH3(9) 4.820000e+13 0.000 0.000
760. H(23) + CO2(4) ⇔ HOCO(34) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 3.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), HOCO(34); CO2(4), HOCO(34); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(23)+CO2(4)=HOCO(34) 2.370000e+08 1.630 7.339
761. H(23) + CO2(4) ⇔ CHO2(33) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.2+6.2+6.8
Arrhenius(A=(127898,'m^3/(mol*s)'), n=0.922688, Ea=(51.973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 16.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CHO2(33); CO2(4), CHO2(33); ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction. H(23)+CO2(4)=CHO2(33) 1.278980e+11 0.923 12.422
763. H(23) + CH2O(6) ⇔ CH2OH(38) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Od_CO-HH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.64
S298 (cal/mol*K) = -21.47
G298 (kcal/mol) = -23.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH2OH(38); CH2O(6), CH2OH(38); ! Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Od_CO-HH;HJ] ! family: R_Addition_MultipleBond H(23)+CH2O(6)=CH2OH(38) 2.330000e+03 3.170 6.700
764. H(23) + CH2O(6) ⇔ CH3O(37) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.3+6.9+7.3
Arrhenius(A=(6.31e+07,'cm^3/(mol*s)'), n=1.8, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2820 H + CH2O <=> CH3O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.94
S298 (cal/mol*K) = -25.18
G298 (kcal/mol) = -13.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH3O(37); CH2O(6), CH3O(37); ! Matched reaction 2820 H + CH2O <=> CH3O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;HJ] ! family: R_Addition_MultipleBond H(23)+CH2O(6)=CH3O(37) 6.310000e+07 1.800 4.000
765. H(23) + HCOOH(7) ⇔ H2(2) + CHO2(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.1+6.0+6.5
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.4176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 690 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 7.99
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = 6.37
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOH(7), CHO2(33); ! From training reaction 690 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOH(7)=H2(2)+CHO2(33) 2.400000e+08 1.500 7.987
766. H(23) + HCOOH(7) ⇔ H2(2) + HOCO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -5.45
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -6.80
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOH(7), HOCO(34); ! Estimated using an average for rate rule [CO/H/NonDe;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOH(7)=H2(2)+HOCO(34) 1.300000e+05 2.580 1.219
767. H(23) + HCOOH(7) ⇔ CH3O2(55) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -2.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH3O2(55); HCOOH(7), CH3O2(55); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOH(7)=CH3O2(55) 4.000000e+09 1.390 8.577
768. H(23) + HCOOH(7) ⇔ HOCH2O(45) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.21
S298 (cal/mol*K) = -22.49
G298 (kcal/mol) = 4.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), HOCH2O(45); HCOOH(7), HOCH2O(45); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOH(7)=HOCH2O(45) 9.600000e+09 0.935 4.170
769. H(23) + CH3OH(8) ⇔ H2(2) + CH3O(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.7+6.4
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.658, Ea=(9221,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 192 CH4O-2 + H <=> CH3O_p + H2_p in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 0.72
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH3OH(8), CH3O(37); ! Matched reaction 192 CH4O-2 + H <=> CH3O_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;H_rad] ! family: H_Abstraction H(23)+CH3OH(8)=H2(2)+CH3O(37) 4.100000e+04 2.658 9.221
770. H(23) + CH3OH(8) ⇔ H2(2) + CH2OH(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.0+6.8+7.3
Arrhenius(A=(66000,'cm^3/(mol*s)'), n=2.728, Ea=(4449,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 191 CH4O + H <=> CH2OH_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/O;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -9.08
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH3OH(8), CH2OH(38); ! Matched reaction 191 CH4O + H <=> CH2OH_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/O;H_rad] ! family: H_Abstraction H(23)+CH3OH(8)=H2(2)+CH2OH(38) 6.600000e+04 2.728 4.449
771. H(23) + HCOOCH3(9) ⇔ H2(2) + C2H3O2(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 202 used for C/H3/O;H_rad Exact match found for rate rule [C/H3/O;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = -5.24
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOCH3(9), C2H3O2(42); ! From training reaction 202 used for C/H3/O;H_rad ! Exact match found for rate rule [C/H3/O;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction H(23)+HCOOCH3(9)=H2(2)+C2H3O2(42) 5.400000e+10 0.000 1.860
772. H(23) + HCOOCH3(9) ⇔ H2(2) + CH3OCO(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 5.31
G298 (kcal/mol) = -5.71
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOCH3(9), CH3OCO(43); ! Estimated using an average for rate rule [CO/H/NonDe;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOCH3(9)=H2(2)+CH3OCO(43) 1.300000e+05 2.580 1.219
773. H(23) + HCOOCH3(9) ⇔ C2H5O2(56) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.32
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -3.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O2(56); HCOOCH3(9), C2H5O2(56); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOCH3(9)=C2H5O2(56) 4.000000e+09 1.390 8.577
774. H(23) + HCOOCH3(9) ⇔ C2H5O2(57) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.67
S298 (cal/mol*K) = -22.26
G298 (kcal/mol) = 4.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O2(57); HCOOCH3(9), C2H5O2(57); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOCH3(9)=C2H5O2(57) 9.600000e+09 0.935 4.170
775. H(23) + CH4(39) ⇔ H2(2) + CH3(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.2+6.4+7.1
Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training This reaction matched rate rule [C_methane;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -0.87
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH4(39), CH3(36); ! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;H_rad] ! family: H_Abstraction H(23)+CH4(39)=H2(2)+CH3(36) 4.100000e+03 3.156 8.755
776. H(23) + CH4O2(169) ⇔ H2(2) + HOCH2O(45) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.9+6.0+6.7
Arrhenius(A=(82000,'cm^3/(mol*s)'), n=2.658, Ea=(38.5807,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 192 used for O/H/NonDeC;H_rad Exact match found for rate rule [O/H/NonDeC;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.12
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -1.60
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH4O2(169), HOCH2O(45); ! From training reaction 192 used for O/H/NonDeC;H_rad ! Exact match found for rate rule [O/H/NonDeC;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(23)+CH4O2(169)=H2(2)+HOCH2O(45) 8.200000e+04 2.658 9.221
777. H(23) + CH4O2(169) ⇔ H2(2) + CH3O2(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.5
Arrhenius(A=(8800,'cm^3/(mol*s)'), n=2.68, Ea=(12.188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeO;H_rad] for rate rule [C/H2/O2;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 7.42
G298 (kcal/mol) = -8.81
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH4O2(169), CH3O2(55); ! Estimated using template [C/H2/NonDeO;H_rad] for rate rule [C/H2/O2;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(23)+CH4O2(169)=H2(2)+CH3O2(55) 8.800000e+03 2.680 2.913
778. H(23) + CO(258) ⇔ HCO(31) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -149.21
S298 (cal/mol*K) = -30.61
G298 (kcal/mol) = -140.09
! Template reaction: Birad_R_Recombination ! Flux pairs: H(23), HCO(31); CO(258), HCO(31); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(23)+CO(258)=HCO(31) 1.000000e+13 0.000 0.000
780. H(23) + CH2O(259) ⇔ H2(2) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.6+7.7
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.91
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -93.23
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2O(259), HCO(31); ! Estimated using an average for rate rule [H_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+CH2O(259)=H2(2)+HCO(31) 4.800000e+08 1.500 -0.890
781. CO(258) + HCO(31) ⇔ CO(3) + HCO(31) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -133.44
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -130.99
! Template reaction: CO_Disproportionation ! Flux pairs: CO(258), HCO(31); HCO(31), CO(3); ! Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CO(258)+HCO(31)=CO(3)+HCO(31) 3.010000e+13 0.000 0.000
783. CO(258) + HOCO(34) ⇔ CO2(4) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -147.23
S298 (cal/mol*K) = -12.37
G298 (kcal/mol) = -143.54
! Template reaction: Disproportionation ! Flux pairs: CO(258), HCO(31); HOCO(34), CO2(4); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CO(258)+HOCO(34)=CO2(4)+HCO(31) 1.638813e+11 0.562 -0.135
784. CO(258) + CHO2(33) ⇔ CO2(4) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -160.67
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -156.71
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(258)+CHO2(33)=CO2(4)+HCO(31) 6.925605e+10 0.677 -0.234
785. CO2(4) + HCO(31) ⇔ C2HO3(261) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = -25.70
G298 (kcal/mol) = 26.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2HO3(261); CO2(4), C2HO3(261); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(4)+HCO(31)=C2HO3(261) 1.040000e+12 0.000 22.450
786. CO2(4) + HCO(31) ⇔ C2HO3(262) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0-2.1+0.5+1.8
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(150.316,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.98
S298 (cal/mol*K) = -27.89
G298 (kcal/mol) = 43.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2HO3(262); CO2(4), C2HO3(262); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCO(31)=C2HO3(262) 5.200000e+11 0.000 35.926
787. OH(26) + CH2O(259) ⇔ H2O(5) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.47
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -106.98
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2O(259), HCO(31); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+CH2O(259)=H2O(5)+HCO(31) 2.400000e+06 2.000 -1.190
788. OH(26) + CH2O(6) ⇔ H2O(5) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.5
Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Matched reaction 367 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training This reaction matched rate rule [O_pri;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -30.67
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); OH(26), H2O(5); ! Matched reaction 367 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O_pri;CO_pri_rad] ! family: H_Abstraction OH(26)+CH2O(6)=H2O(5)+HCO(31) 3.440000e+09 1.180 -0.450
789. HCO(31) + CH2O(259) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.31
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCO(31); CH2O(259), CH2O(6); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+CH2O(259)=HCO(31)+CH2O(6) 3.316444e+10 0.964 -0.570
790. CO(258) + CH2OH(38) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -119.57
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -116.84
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+CH2OH(38)=HCO(31)+CH2O(6) 1.045868e+13 0.000 0.000
791. CO(258) + CH3O(37) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -128.27
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -126.65
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(258)+CH3O(37)=HCO(31)+CH2O(6) 3.680353e+11 0.750 -0.445
792. HCO(31) + CH2O(6) ⇔ C2H3O2(42) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.5+5.2
Arrhenius(A=(34.808,'m^3/(mol*s)'), n=1.585, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.98
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -10.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2H3O2(42); CH2O(6), C2H3O2(42); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+CH2O(6)=C2H3O2(42) 3.480805e+07 1.585 14.575
793. HCO(31) + CH2O(6) ⇔ S(263) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CO_pri_rad] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -34.35
G298 (kcal/mol) = 8.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(263); CH2O(6), S(263); ! Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CO_pri_rad] ! family: R_Addition_MultipleBond HCO(31)+CH2O(6)=S(263) 5.200000e+11 0.000 22.450
794. HOCO(34) + CH2O(259) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -88.46
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -86.43
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCO(31); CH2O(259), HCOOH(7); ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+CH2O(259)=HCO(31)+HCOOH(7) 1.810000e+14 0.000 0.000
795. CHO2(33) + CH2O(259) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.90
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -99.60
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CH2O(259)=HCO(31)+HCOOH(7) 5.800000e+04 2.690 -1.600
796. CO(258) + CH3O2(55) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.09174e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -140.52
S298 (cal/mol*K) = -10.59
G298 (kcal/mol) = -137.37
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+CH3O2(55)=HCO(31)+HCOOH(7) 2.091736e+13 0.000 0.000
797. CO(258) + HOCH2O(45) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -147.00
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -144.58
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+HOCH2O(45)=HCO(31)+HCOOH(7) 3.620000e+12 0.000 0.000
798. CHO2(33) + CH2O(6) ⇔ HCO(31) + HCOOH(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.1+3.7+4.8
Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(38.5807,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/OneDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.77
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -23.28
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CHO2(33), HCOOH(7); ! Estimated using template [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/OneDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO2(33)+CH2O(6)=HCO(31)+HCOOH(7) 1.420000e-07 5.640 9.221
799. HOCO(34) + CH2O(6) ⇔ HCO(31) + HCOOH(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.33
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -10.11
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); HOCO(34), HCOOH(7); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOCO(34)+CH2O(6)=HCO(31)+HCOOH(7) 1.810000e+11 0.000 12.920
800. HCO(31) + HCOOH(7) ⇔ S(264) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.73
S298 (cal/mol*K) = -33.34
G298 (kcal/mol) = 5.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(264); HCOOH(7), S(264); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOH(7)=S(264) 4.560702e+10 0.695 15.514
801. HCO(31) + HCOOH(7) ⇔ S(265) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.05
S298 (cal/mol*K) = -27.15
G298 (kcal/mol) = 22.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(265); HCOOH(7), S(265); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOH(7)=S(265) 5.200000e+11 0.000 22.450
802. CH2O(259) + CH2OH(38) ⇔ HCO(31) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.20
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -84.15
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH2O(259), HCO(31); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(259)+CH2OH(38)=HCO(31)+CH3OH(8) 1.127852e+12 0.000 0.000
803. CH2O(259) + CH3O(37) ⇔ HCO(31) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.90
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -93.95
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O(259)+CH3O(37)=HCO(31)+CH3OH(8) 2.900000e+04 2.690 -1.600
804. CH2O(6) + CH3O(37) ⇔ HCO(31) + CH3OH(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = -17.64
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH3O(37), CH3OH(8); ! Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;CO_pri_rad] ! family: H_Abstraction CH2O(6)+CH3O(37)=HCO(31)+CH3OH(8) 1.020000e+11 0.000 2.980
805. CH2O(6) + CH2OH(38) ⇔ HCO(31) + CH3OH(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -7.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH2OH(38), CH3OH(8); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+CH2OH(38)=HCO(31)+CH3OH(8) 1.298364e+01 3.380 9.040
806. CH2O(259) + C2H3O2(42) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.15
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -87.99
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCO(31); CH2O(259), HCOOCH3(9); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(259)+C2H3O2(42)=HCO(31)+HCOOCH3(9) 1.127852e+12 0.000 0.000
807. CH2O(259) + CH3OCO(43) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -89.79
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -87.52
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(259)+CH3OCO(43)=HCO(31)+HCOOCH3(9) 1.810000e+14 0.000 0.000
808. CO(258) + C2H5O2(56) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.89
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -136.57
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+C2H5O2(56)=HCO(31)+HCOOCH3(9) 1.045868e+13 0.000 0.000
809. CO(258) + C2H5O2(57) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -147.54
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -145.06
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+C2H5O2(57)=HCO(31)+HCOOCH3(9) 3.620000e+12 0.000 0.000
810. CH2O(6) + C2H3O2(42) ⇔ HCO(31) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.02
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -11.68
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H3O2(42), HCOOCH3(9); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H3O2(42)=HCO(31)+HCOOCH3(9) 1.298364e+01 3.380 9.040
811. CH2O(6) + CH3OCO(43) ⇔ HCO(31) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.66
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -11.21
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH3OCO(43), HCOOCH3(9); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+CH3OCO(43)=HCO(31)+HCOOCH3(9) 1.810000e+11 0.000 12.920
812. HCO(31) + HCOOCH3(9) ⇔ S(266) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.92
S298 (cal/mol*K) = -35.33
G298 (kcal/mol) = 6.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(266); HCOOCH3(9), S(266); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOCH3(9)=S(266) 4.560702e+10 0.695 15.514
813. HCO(31) + HCOOCH3(9) ⇔ S(267) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.86
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 23.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(267); HCOOCH3(9), S(267); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOCH3(9)=S(267) 5.200000e+11 0.000 22.450
814. CH2O(259) + CH3(36) ⇔ HCO(31) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.77
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -92.35
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH2O(259), HCO(31); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(259)+CH3(36)=HCO(31)+CH4(39) 6.076685e+06 1.928 -1.140
815. HCO(31) + CH4(39) ⇔ CH2O(6) + CH3(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4-1.1+1.9+3.5
Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 318 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training This reaction matched rate rule [C_methane;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = 16.04
! Template reaction: H_Abstraction ! Flux pairs: HCO(31), CH2O(6); CH4(39), CH3(36); ! Matched reaction 318 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [C_methane;CO_pri_rad] ! family: H_Abstraction HCO(31)+CH4(39)=CH2O(6)+CH3(36) 7.280000e+03 2.850 34.250
816. CH2O(259) + CH3O2(55) ⇔ HCO(31) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.8+5.0+5.1
Arrhenius(A=(77.2423,'m^3/(mol*s)'), n=0.996395, Ea=(2.13082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/O2;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -87.32
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -84.42
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); CH2O(259), HCO(31); ! Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/O2;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(259)+CH3O2(55)=HCO(31)+CH4O2(169) 7.724231e+07 0.996 0.509
817. CH2O(259) + HOCH2O(45) ⇔ HCO(31) + CH4O2(169) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -93.79
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -91.63
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O(259)+HOCH2O(45)=HCO(31)+CH4O2(169) 2.900000e+04 2.690 -1.600
818. CH2O(6) + HOCH2O(45) ⇔ HCO(31) + CH4O2(169) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 368 used for CO_pri;O_rad/NonDeC Exact match found for rate rule [CO_pri;O_rad/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -15.32
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); HOCH2O(45), CH4O2(169); ! From training reaction 368 used for CO_pri;O_rad/NonDeC ! Exact match found for rate rule [CO_pri;O_rad/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+HOCH2O(45)=HCO(31)+CH4O2(169) 1.020000e+11 0.000 2.980
819. CH2O(6) + CH3O2(55) ⇔ HCO(31) + CH4O2(169) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.5+4.0+4.3
Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri;C_sec_rad] for rate rule [CO_pri;C_rad/H/O2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = -8.11
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH3O2(55), CH4O2(169); ! Estimated using template [CO_pri;C_sec_rad] for rate rule [CO_pri;C_rad/H/O2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+CH3O2(55)=HCO(31)+CH4O2(169) 1.080000e+11 0.000 6.960
821. H2(2) + CO(258) ⇔ H(23) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.00
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -42.92
! Template reaction: H_Abstraction ! Flux pairs: H2(2), H(23); CO(258), HCO(31); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(2)+CO(258)=H(23)+HCO(31) 2.317758e+11 0.750 21.325
824. CO(258) + CH2O(259) ⇔ HCO(31) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.92
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -136.14
! Template reaction: Disproportionation ! Flux pairs: CO(258), HCO(31); CH2O(259), HCO(31); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+CH2O(259)=HCO(31)+HCO(31) 3.300000e+08 1.500 -0.890
825. CO(258) + CH2O(6) ⇔ HCO(31) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -59.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CO(258), HCO(31); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(258)+CH2O(6)=HCO(31)+HCO(31) 5.012624e+10 0.285 1.380
826. HCO(31) + HCO(31) ⇔ S(193) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.55e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -59.08
! Template reaction: R_Recombination ! Flux pairs: HCO(31), S(193); HCO(31), S(193); ! Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] ! family: R_Recombination HCO(31)+HCO(31)=S(193) 7.550000e+12 0.000 0.000
827. CO(258) + HCO(31) ⇔ OCHCO(260) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -132.05
S298 (cal/mol*K) = -40.42
G298 (kcal/mol) = -120.00
! Template reaction: Birad_R_Recombination ! Flux pairs: HCO(31), OCHCO(260); CO(258), OCHCO(260); ! Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CO(258)+HCO(31)=OCHCO(260) 1.586813e+12 0.392 -0.370
828. OCHCO(260) ⇔ C2HO2(268) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+4.0+7.1+8.6
Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(169.231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_CO] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 7.00
S298 (cal/mol*K) = -4.06
G298 (kcal/mol) = 8.21
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: OCHCO(260), C2HO2(268); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_CO] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic OCHCO(260)=C2HO2(268) 1.559356e+11 0.551 40.447
829. H(23) + C2O2(269) ⇔ OCHCO(260) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.4
Arrhenius(A=(1.246e+09,'cm^3/(mol*s)'), n=1.429, Ea=(16.6816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ck;HJ] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -85.31
S298 (cal/mol*K) = -50.86
G298 (kcal/mol) = -70.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2O2(269), OCHCO(260); H(23), OCHCO(260); ! Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ck;HJ] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(23)+C2O2(269)=OCHCO(260) 1.246000e+09 1.429 3.987
830. H(23) + OCCO(270) ⇔ OCHCO(260) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.0+5.5+5.2
Arrhenius(A=(1.82057e+14,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -72.60
S298 (cal/mol*K) = -21.41
G298 (kcal/mol) = -66.22
! Template reaction: R_Recombination ! Flux pairs: H(23), OCHCO(260); OCCO(270), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+OCCO(270)=OCHCO(260) 1.820574e+20 -2.744 0.000
831. O(25) + HCCO(271) ⇔ OCHCO(260) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -117.35
S298 (cal/mol*K) = -30.15
G298 (kcal/mol) = -108.36
! Template reaction: Birad_R_Recombination ! Flux pairs: HCCO(271), OCHCO(260); O(25), OCHCO(260); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(25)+HCCO(271)=OCHCO(260) 1.667731e+09 1.126 -1.983
832. C2HO2(272) ⇔ OCHCO(260) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -66.96
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -65.96
! Template reaction: Intra_Disproportionation ! Flux pairs: C2HO2(272), OCHCO(260); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C2HO2(272)=OCHCO(260) 1.949000e+11 0.486 5.464
833. OCHCO(260) ⇔ C2HO2(273) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-11.9-3.9+0.1
Arrhenius(A=(1.8957e+11,'s^-1'), n=0.254, Ea=(459.204,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] Euclidian distance = 0 family: Intra_R_Add_Endocyclic Ea raised from 457.3 to 459.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.30
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = 108.79
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: OCHCO(260), C2HO2(273); ! Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 457.3 to 459.2 kJ/mol to match endothermicity of reaction. OCHCO(260)=C2HO2(273) 1.895699e+11 0.254 109.752
834. OCCOH(274) ⇔ OCHCO(260) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+3.6+6.9+8.6
Arrhenius(A=(3.9024e+09,'s^-1'), n=1.09833, Ea=(177.686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_double;XH_out] for rate rule [R2H_S;Cd_rad_out_double;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -20.21
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -20.64
! Template reaction: intra_H_migration ! Flux pairs: OCCOH(274), OCHCO(260); ! Estimated using template [R2H_S;Cd_rad_out_double;XH_out] for rate rule [R2H_S;Cd_rad_out_double;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration OCCOH(274)=OCHCO(260) 3.902403e+09 1.098 42.468
835. X(1) + OCHCO(260) ⇔ SX(181) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -29.04
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(181); OCHCO(260), SX(181); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OCHCO(260)=SX(181) 8.500e-01 0.000 0.000 STICK
836. X(1) + OCHCO(260) ⇔ SX(275) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(275); OCHCO(260), SX(275); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OCHCO(260)=SX(275) 8.500e-01 0.000 0.000 STICK
837. H(23) + S(276) ⇔ H2(2) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.99
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -61.31
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); S(276), OCHCO(260); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+S(276)=H2(2)+OCHCO(260) 2.000000e+13 0.000 0.000
838. H(23) + S(277) ⇔ H2(2) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(231435,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.94
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -86.09
! Template reaction: Disproportionation ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+S(277)=H2(2)+OCHCO(260) 2.314348e+11 0.550 0.023
839. H(23) + S(278) ⇔ H2(2) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.6+7.7
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -88.91
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -87.03
! Template reaction: Disproportionation ! Estimated using an average for rate rule [H_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+S(278)=H2(2)+OCHCO(260) 4.800000e+08 1.500 -0.890
840. H(23) + S(193) ⇔ H2(2) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.9+7.4+7.8
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;H_rad] for rate rule [CO/H/OneDe;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -18.01
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); H(23), H2(2); ! Estimated using template [CO_sec;H_rad] for rate rule [CO/H/OneDe;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(23)+S(193)=H2(2)+OCHCO(260) 2.600000e+05 2.580 1.219
841. H(23) + S(279) ⇔ H2(2) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.96062e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.17
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -65.37
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+S(279)=H2(2)+OCHCO(260) 6.960624e+12 0.000 6.000
842. H(23) + S(280) ⇔ H2(2) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.6
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 690 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -30.85
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -32.17
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); H(23), H2(2); ! From training reaction 690 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+S(280)=H2(2)+OCHCO(260) 2.400000e+08 1.500 6.620
843. HCO(31) + OCCO(270) ⇔ CO(3) + OCHCO(260) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(2.6953e+09,'m^3/(mol*s)'), n=-0.548333, Ea=(1.64222,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;HCO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -56.83
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -57.13
! Template reaction: CO_Disproportionation ! Flux pairs: OCCO(270), OCHCO(260); HCO(31), CO(3); ! Estimated using an average for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(31)+OCCO(270)=CO(3)+OCHCO(260) 2.695301e+15 -0.548 0.393
844. CO(3) + OCHCO(260) ⇔ C3HO3(281) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.1+4.5+4.7
Arrhenius(A=(1090.3,'m^3/(mol*s)'), n=0.636121, Ea=(16.7454,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;Y_rad] for rate rule [COm;CO_sec_rad] Euclidian distance = 2.0 family: R_Addition_COm""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = -36.50
G298 (kcal/mol) = 7.46
! Template reaction: R_Addition_COm ! Flux pairs: OCHCO(260), C3HO3(281); CO(3), C3HO3(281); ! Estimated using template [COm;Y_rad] for rate rule [COm;CO_sec_rad] ! Euclidian distance = 2.0 ! family: R_Addition_COm CO(3)+OCHCO(260)=C3HO3(281) 1.090300e+09 0.636 4.002 DUPLICATE
845. CO(3) + OCHCO(260) ⇔ C3HO3(281) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = -36.50
G298 (kcal/mol) = 7.46
! Template reaction: 1,2_Insertion_CO ! Flux pairs: OCHCO(260), C3HO3(281); CO(3), C3HO3(281); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+OCHCO(260)=C3HO3(281) 5.919848e+04 2.368 72.970 DUPLICATE
846. CO(3) + OCHCO(260) ⇔ C3HO3(282) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7-2.1-0.9-0.3
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(69.2195,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Estimated using template [COm;O_sec_rad] for rate rule [COm;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_COm Ea raised from 66.0 to 69.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.79
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = 27.23
! Template reaction: R_Addition_COm ! Flux pairs: OCHCO(260), C3HO3(282); CO(3), C3HO3(282); ! Estimated using template [COm;O_sec_rad] for rate rule [COm;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_COm ! Ea raised from 66.0 to 69.2 kJ/mol to match endothermicity of reaction. CO(3)+OCHCO(260)=C3HO3(282) 3.410000e+07 0.000 16.544
847. C3HO4(283) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.71
S298 (cal/mol*K) = 23.91
G298 (kcal/mol) = -98.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(283), OCHCO(260); C3HO4(283), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(283)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
848. C3HO4(284) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.98
S298 (cal/mol*K) = 27.51
G298 (kcal/mol) = -93.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(284), OCHCO(260); C3HO4(284), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(284)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
849. C3HO4(285) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.90
S298 (cal/mol*K) = 22.95
G298 (kcal/mol) = -97.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(285), OCHCO(260); C3HO4(285), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(285)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
850. C3HO4(286) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -112.51
S298 (cal/mol*K) = 28.52
G298 (kcal/mol) = -121.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(286), OCHCO(260); C3HO4(286), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(286)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
851. HOCO(34) + OCCO(270) ⇔ CO2(4) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.62
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -69.67
! Template reaction: Disproportionation ! Flux pairs: OCCO(270), OCHCO(260); HOCO(34), CO2(4); ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+OCCO(270)=CO2(4)+OCHCO(260) 4.315842e+10 0.872 -0.103
852. CHO2(33) + OCCO(270) ⇔ CO2(4) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.0
Arrhenius(A=(132201,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.06
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -82.85
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+OCCO(270)=CO2(4)+OCHCO(260) 1.322006e+11 0.573 0.432
853. CO2(4) + OCHCO(260) ⇔ C3HO4(287) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+1.0+2.7+3.5
Arrhenius(A=(1.04e+06,'m^3/(mol*s)'), n=0, Ea=(95.7317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/OneDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 93.9 to 95.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.30
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = 30.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), C3HO4(287); CO2(4), C3HO4(287); ! Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 93.9 to 95.7 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(260)=C3HO4(287) 1.040000e+12 0.000 22.880
854. CO2(4) + OCHCO(260) ⇔ C3HO4(288) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-2.8+0.0+1.5
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(163.339,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 161.3 to 163.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.55
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 46.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), C3HO4(288); CO2(4), C3HO4(288); ! Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 161.3 to 163.3 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(260)=C3HO4(288) 5.200000e+11 0.000 39.039
855. CO2(4) + OCHCO(260) ⇔ C3HO4(289) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.0-15.1-7.6-3.7
Arrhenius(A=(0.0386668,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -25.22
G298 (kcal/mol) = 20.49
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCHCO(260), C3HO4(289); CO2(4), C3HO4(289); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCHCO(260)=C3HO4(289) 3.866680e+04 2.499 96.875
856. CO2(4) + OCHCO(260) ⇔ C3HO4(290) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 2.87
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = 13.18
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCHCO(260), C3HO4(290); CO2(4), C3HO4(290); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCHCO(260)=C3HO4(290) 1.024056e+07 1.868 75.750
857. C3HO4(291) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = 33.74
G298 (kcal/mol) = -93.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(291), OCHCO(260); C3HO4(291), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(291)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
858. C3HO4(292) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.90
S298 (cal/mol*K) = 28.67
G298 (kcal/mol) = -94.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(292), OCHCO(260); C3HO4(292), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(292)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
859. C3HO4(293) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.71
S298 (cal/mol*K) = 34.57
G298 (kcal/mol) = -81.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(293), OCHCO(260); C3HO4(293), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(293)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
860. C3HO4(294) ⇔ CO2(4) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -133.56
S298 (cal/mol*K) = 25.44
G298 (kcal/mol) = -141.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(294), OCHCO(260); C3HO4(294), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(294)=CO2(4)+OCHCO(260) 5.000000e+12 0.000 0.000
861. CO2(4) + OCHCO(260) ⇔ C3HO4(295) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-13.5-7.2-4.1
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(362.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 359.2 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.86
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = 95.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), C3HO4(295); CO2(4), C3HO4(295); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 359.2 to 362.6 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(260)=C3HO4(295) 2.600000e+11 0.000 86.663
862. CO2(4) + OCHCO(260) ⇔ C3HO4(296) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9-3.4-0.6+0.9
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(162.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 162.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.20
S298 (cal/mol*K) = -35.48
G298 (kcal/mol) = 48.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), C3HO4(296); CO2(4), C3HO4(296); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 159.8 to 162.9 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(260)=C3HO4(296) 1.300000e+11 0.000 38.935
863. C3HO4(297) ⇔ CO2(4) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.1+10.5+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(42.5314,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -95.95
S298 (cal/mol*K) = 24.83
G298 (kcal/mol) = -103.35
! Template reaction: Retroene ! Flux pairs: C3HO4(297), CO2(4); C3HO4(297), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C3HO4(297)=CO2(4)+OCHCO(260) 3.299140e+17 -1.733 10.165
864. C3HO4(298) ⇔ CO2(4) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.4+8.0+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(114.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -37.36
S298 (cal/mol*K) = 29.16
G298 (kcal/mol) = -46.05
! Template reaction: Retroene ! Flux pairs: C3HO4(298), CO2(4); C3HO4(298), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C3HO4(298)=CO2(4)+OCHCO(260) 3.299140e+17 -1.733 27.294
865. OH(26) + S(276) ⇔ H2O(5) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.54
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -75.07
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); S(276), OCHCO(260); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+S(276)=H2O(5)+OCHCO(260) 2.410000e+13 0.000 0.000
866. OH(26) + S(277) ⇔ H2O(5) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.2+7.3
Arrhenius(A=(157365,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.49
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -99.85
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+S(277)=H2O(5)+OCHCO(260) 1.573646e+11 0.667 0.603
867. OH(26) + S(278) ⇔ H2O(5) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -103.47
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -100.78
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+S(278)=H2O(5)+OCHCO(260) 2.400000e+06 2.000 -1.190
868. OH(26) + S(193) ⇔ H2O(5) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.8
Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.96646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_pri_rad] for rate rule [CO/H/OneDe;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.64
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -31.76
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); OH(26), H2O(5); ! Estimated using template [CO_sec;O_pri_rad] for rate rule [CO/H/OneDe;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(26)+S(193)=H2O(5)+OCHCO(260) 5.600000e+12 0.000 -0.709
869. H2O(5) + OCHCO(260) ⇔ S(299) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.3+0.2+2.0
Arrhenius(A=(0.000454348,'m^3/(mol*s)'), n=2.96333, Ea=(169.034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd;H_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.81
G298 (kcal/mol) = 4.09
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(5), S(299); OCHCO(260), S(299); ! Estimated using an average for rate rule [Cd_Cdd;H_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(5)+OCHCO(260)=S(299) 4.543477e+02 2.963 40.400
870. H2O(5) + OCHCO(260) ⇔ S(265) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.7-0.9+1.2
Arrhenius(A=(2.75748e-06,'m^3/(mol*s)'), n=3.49511, Ea=(183.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 6.31
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 14.56
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(5), S(265); OCHCO(260), S(265); ! Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(5)+OCHCO(260)=S(265) 2.757477e+00 3.495 43.871
871. OH(26) + S(279) ⇔ H2O(5) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.2+6.4
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.73
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -79.13
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+S(279)=H2O(5)+OCHCO(260) 1.206000e+13 0.000 6.000
872. OH(26) + S(280) ⇔ H2O(5) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -45.41
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -45.92
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); OH(26), H2O(5); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(26)+S(280)=H2O(5)+OCHCO(260) 1.200000e+06 2.000 -0.250
873. S(300) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = 21.96
G298 (kcal/mol) = -75.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(300), OCHCO(260); S(300), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(300)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
874. S(301) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = 35.51
G298 (kcal/mol) = -70.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(301), OCHCO(260); S(301), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(301)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
875. S(302) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.28
S298 (cal/mol*K) = 24.64
G298 (kcal/mol) = -69.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(302), OCHCO(260); S(302), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(302)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
876. S(303) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.18
S298 (cal/mol*K) = 31.48
G298 (kcal/mol) = -111.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(303), OCHCO(260); S(303), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(303)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
877. CH2O(6) + OCHCO(260) ⇔ S(304) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.77
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = 63.65
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(304); CH2O(6), S(304); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(260)=S(304) 2.319000e-01 3.416 77.107
878. CH2O(6) + OCHCO(260) ⇔ S(305) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -4.46
S298 (cal/mol*K) = -43.07
G298 (kcal/mol) = 8.37
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(305); CH2O(6), S(305); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(260)=S(305) 2.319000e-01 3.416 77.107
879. HCO(31) + S(276) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -45.20
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -44.40
! Template reaction: Disproportionation ! Flux pairs: HCO(31), OCHCO(260); S(276), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(31)+S(276)=CH2O(6)+OCHCO(260) 1.810000e+14 0.000 0.000
880. HCO(31) + S(277) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.15
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -69.18
! Template reaction: Disproportionation ! Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+S(277)=CH2O(6)+OCHCO(260) 3.620000e+14 0.000 0.000
881. HCO(31) + S(278) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.13
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -70.12
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+S(278)=CH2O(6)+OCHCO(260) 3.316444e+10 0.964 -0.570
882. CH2OH(38) + OCCO(270) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.96
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -42.98
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+OCCO(270)=CH2O(6)+OCHCO(260) 1.698000e+14 0.000 0.000
883. CH3O(37) + OCCO(270) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.086e+14,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -51.66
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -52.78
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(37)+OCCO(270)=CH2O(6)+OCHCO(260) 1.086000e+14 0.000 0.000
884. HCO(31) + S(193) ⇔ CH2O(6) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.6+5.0
Arrhenius(A=(1940.76,'m^3/(mol*s)'), n=0.871895, Ea=(42.7867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;CO_rad] + [CO_sec;Y_rad] for rate rule [CO/H/OneDe;CO_pri_rad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.30
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = -1.09
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); HCO(31), CH2O(6); ! Estimated using average of templates [CO_H;CO_rad] + [CO_sec;Y_rad] for rate rule [CO/H/OneDe;CO_pri_rad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HCO(31)+S(193)=CH2O(6)+OCHCO(260) 1.940764e+09 0.872 10.226
885. CH2O(6) + OCHCO(260) ⇔ S(306) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.04
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -6.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(306); CH2O(6), S(306); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(260)=S(306) 5.200000e+11 0.000 22.450
886. CH2O(6) + OCHCO(260) ⇔ S(307) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = -33.92
G298 (kcal/mol) = 10.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(307); CH2O(6), S(307); ! Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(260)=S(307) 5.200000e+11 0.000 22.450
887. S(308) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -30.04
S298 (cal/mol*K) = 31.51
G298 (kcal/mol) = -39.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(308), OCHCO(260); S(308), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(308)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
888. S(309) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = 35.51
G298 (kcal/mol) = -70.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(309), OCHCO(260); S(309), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(309)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
889. S(310) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = 36.73
G298 (kcal/mol) = -47.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(310), OCHCO(260); S(310), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(310)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
890. S(311) ⇔ CH2O(6) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -123.23
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = -131.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(311), OCHCO(260); S(311), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(311)=CH2O(6)+OCHCO(260) 5.000000e+12 0.000 0.000
891. CH2O(6) + OCHCO(260) ⇔ S(312) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -8.91
S298 (cal/mol*K) = -39.23
G298 (kcal/mol) = 2.78
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(312); CH2O(6), S(312); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(260)=S(312) 2.319000e-01 3.416 77.107
892. CH2O(6) + OCHCO(260) ⇔ S(313) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 10.10
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = 21.90
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(313); CH2O(6), S(313); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(260)=S(313) 2.319000e-01 3.416 77.107
893. HCO(31) + S(279) ⇔ CH2O(6) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.39
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -48.46
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+S(279)=CH2O(6)+OCHCO(260) 3.620000e+14 0.000 0.000
894. HCO(31) + S(280) ⇔ CH2O(6) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.06
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -15.25
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); HCO(31), CH2O(6); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction HCO(31)+S(280)=CH2O(6)+OCHCO(260) 5.435682e+03 2.704 5.226
895. CH2O(6) + OCHCO(260) ⇔ S(314) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-11.6-6.0-3.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(319.545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 316.0 to 319.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.53
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = 86.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(314); CH2O(6), S(314); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 316.0 to 319.5 kJ/mol to match endothermicity of reaction. CH2O(6)+OCHCO(260)=S(314) 1.300000e+11 0.000 76.373
896. CH2O(6) + OCHCO(260) ⇔ S(315) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.0+3.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2758 used for CO-HH_O;O_rad/OneDe Exact match found for rate rule [CO-HH_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -42.31
G298 (kcal/mol) = 24.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(315); CH2O(6), S(315); ! From training reaction 2758 used for CO-HH_O;O_rad/OneDe ! Exact match found for rate rule [CO-HH_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(260)=S(315) 1.300000e+11 0.000 14.369
897. S(316) ⇔ CH2O(6) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+10.1+10.7+10.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(51.2988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -86.51
S298 (cal/mol*K) = 28.01
G298 (kcal/mol) = -94.86
! Template reaction: Retroene ! Flux pairs: S(316), CH2O(6); S(316), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(316)=CH2O(6)+OCHCO(260) 9.897420e+17 -1.733 12.261
898. S(317) ⇔ CH2O(6) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(152.533,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.30
S298 (cal/mol*K) = 36.12
G298 (kcal/mol) = -26.06
! Template reaction: Retroene ! Flux pairs: S(317), CH2O(6); S(317), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(317)=CH2O(6)+OCHCO(260) 3.299140e+17 -1.733 36.456
899. S(318) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.48
S298 (cal/mol*K) = 19.01
G298 (kcal/mol) = -91.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(318), OCHCO(260); S(318), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(318)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
900. S(319) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.46
S298 (cal/mol*K) = 27.83
G298 (kcal/mol) = -87.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(319), OCHCO(260); S(319), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(319)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
901. S(320) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.67
S298 (cal/mol*K) = 23.90
G298 (kcal/mol) = -88.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(320), OCHCO(260); S(320), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(320)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
902. S(321) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -120.24
S298 (cal/mol*K) = 28.34
G298 (kcal/mol) = -128.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(321), OCHCO(260); S(321), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(321)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
903. HCOOH(7) + OCHCO(260) ⇔ S(322) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 68.64
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = 80.04
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(322); HCOOH(7), S(322); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(260)=S(322) 2.319000e-01 3.416 77.107
904. HCOOH(7) + OCHCO(260) ⇔ S(323) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 15.11
S298 (cal/mol*K) = -36.78
G298 (kcal/mol) = 26.07
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(323); HCOOH(7), S(323); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(260)=S(323) 2.319000e-01 3.416 77.107
905. HOCO(34) + S(276) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -54.51
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), OCHCO(260); S(276), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+S(276)=HCOOH(7)+OCHCO(260) 1.810000e+14 0.000 0.000
906. HOCO(34) + S(277) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -79.29
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+S(277)=HCOOH(7)+OCHCO(260) 3.620000e+14 0.000 0.000
907. HOCO(34) + S(278) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -83.46
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = -80.23
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+S(278)=HCOOH(7)+OCHCO(260) 1.810000e+14 0.000 0.000
908. CHO2(33) + S(276) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.97
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -67.68
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+S(276)=HCOOH(7)+OCHCO(260) 3.415318e+13 0.000 0.000
909. CHO2(33) + S(277) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.9+8.0
Arrhenius(A=(103.115,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -93.92
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -92.46
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+S(277)=HCOOH(7)+OCHCO(260) 1.031153e+08 1.793 -1.067
910. CHO2(33) + S(278) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.90
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -93.40
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+S(278)=HCOOH(7)+OCHCO(260) 5.800000e+04 2.690 -1.600
911. CH3O2(55) + OCCO(270) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+8.5+8.5+8.5
Arrhenius(A=(3.396e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -63.92
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -63.50
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3O2(55)+OCCO(270)=HCOOH(7)+OCHCO(260) 3.396000e+14 0.000 0.000
912. HOCH2O(45) + OCCO(270) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.39
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -70.72
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HOCH2O(45)+OCCO(270)=HCOOH(7)+OCHCO(260) 1.714799e+12 0.200 -0.100
913. CHO2(33) + S(193) ⇔ HCOOH(7) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.3
Arrhenius(A=(0.000271057,'m^3/(mol*s)'), n=3.08562, Ea=(49.3265,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;O_rad/OneDe] + [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/OneDeC] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.07
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -24.38
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CHO2(33), HCOOH(7); ! Estimated using average of templates [CO_H;O_rad/OneDe] + [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/OneDeC] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO2(33)+S(193)=HCOOH(7)+OCHCO(260) 2.710567e+02 3.086 11.789
914. HOCO(34) + S(193) ⇔ HCOOH(7) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(181000,'m^3/(mol*s)'), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.63
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = -11.20
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); HOCO(34), HCOOH(7); ! Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOCO(34)+S(193)=HCOOH(7)+OCHCO(260) 1.810000e+11 0.000 12.920
915. HCOOH(7) + OCHCO(260) ⇔ S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.13
S298 (cal/mol*K) = -34.98
G298 (kcal/mol) = 9.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(324); HCOOH(7), S(324); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond HCOOH(7)+OCHCO(260)=S(324) 5.200000e+11 0.000 22.450
916. HCOOH(7) + OCHCO(260) ⇔ S(325) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.25
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 23.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(325); HCOOH(7), S(325); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond HCOOH(7)+OCHCO(260)=S(325) 5.200000e+11 0.000 22.450
917. S(326) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+5.9+7.8+8.7
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(128.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -28.78
S298 (cal/mol*K) = 36.01
G298 (kcal/mol) = -39.51
! Template reaction: Retroene ! Flux pairs: S(326), OCHCO(260); S(326), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(326)=HCOOH(7)+OCHCO(260) 6.598280e+17 -1.733 30.674
918. S(327) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+0.7+4.3+6.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(222.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = 31.01
G298 (kcal/mol) = 8.54
! Template reaction: Retroene ! Flux pairs: S(327), OCHCO(260); S(327), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(327)=HCOOH(7)+OCHCO(260) 3.299140e+17 -1.733 53.127
919. S(328) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.46
S298 (cal/mol*K) = 29.36
G298 (kcal/mol) = -54.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(328), OCHCO(260); S(328), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(328)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
920. S(329) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.46
S298 (cal/mol*K) = 27.83
G298 (kcal/mol) = -87.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(329), OCHCO(260); S(329), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(329)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
921. S(330) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.05
S298 (cal/mol*K) = 38.48
G298 (kcal/mol) = -66.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(330), OCHCO(260); S(330), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(330)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
922. S(331) ⇔ HCOOH(7) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -141.29
S298 (cal/mol*K) = 25.26
G298 (kcal/mol) = -148.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(331), OCHCO(260); S(331), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(331)=HCOOH(7)+OCHCO(260) 5.000000e+12 0.000 0.000
923. HCOOH(7) + OCHCO(260) ⇔ S(332) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 7.95
S298 (cal/mol*K) = -37.66
G298 (kcal/mol) = 19.18
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(332); HCOOH(7), S(332); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(260)=S(332) 2.319000e-01 3.416 77.107
924. HCOOH(7) + OCHCO(260) ⇔ S(333) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 23.50
S298 (cal/mol*K) = -36.55
G298 (kcal/mol) = 34.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(333); HCOOH(7), S(333); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(260)=S(333) 2.319000e-01 3.416 77.107
925. HOCO(34) + S(279) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.72
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -58.57
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+S(279)=HCOOH(7)+OCHCO(260) 3.620000e+14 0.000 0.000
926. CHO2(33) + S(279) ⇔ HCOOH(7) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.2+7.4
Arrhenius(A=(49871.3,'m^3/(mol*s)'), n=0.896667, Ea=(10.3205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -73.16
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -71.74
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+S(279)=HCOOH(7)+OCHCO(260) 4.987126e+10 0.897 2.467
927. CHO2(33) + S(280) ⇔ HCOOH(7) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6-0.2+1.9+3.1
Arrhenius(A=(6.99e-08,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDeC] for rate rule [O/H/OneDeC;O_rad/OneDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.83
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -38.54
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CHO2(33), HCOOH(7); ! Estimated using template [O_sec;O_rad/OneDeC] for rate rule [O/H/OneDeC;O_rad/OneDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO2(33)+S(280)=HCOOH(7)+OCHCO(260) 6.990000e-02 3.750 19.545
928. HOCO(34) + S(280) ⇔ HCOOH(7) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.39
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -25.37
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); HOCO(34), HCOOH(7); ! Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction HOCO(34)+S(280)=HCOOH(7)+OCHCO(260) 1.582731e-04 4.663 41.320
929. HCOOH(7) + OCHCO(260) ⇔ S(334) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-15.4-8.6-5.1
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(392.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 391.6 to 392.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.59
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = 103.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(334); HCOOH(7), S(334); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 391.6 to 392.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+OCHCO(260)=S(334) 1.300000e+11 0.000 93.790
930. HCOOH(7) + OCHCO(260) ⇔ S(335) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0-2.0+0.4+1.6
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(135.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 132.9 to 135.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.76
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = 42.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(335); HCOOH(7), S(335); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 132.9 to 135.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+OCHCO(260)=S(335) 1.300000e+11 0.000 32.361
931. S(336) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+5.3+7.3+8.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(134.862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = 37.08
G298 (kcal/mol) = -36.06
! Template reaction: Retroene ! Flux pairs: S(336), OCHCO(260); S(336), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(336)=HCOOH(7)+OCHCO(260) 3.299140e+17 -1.733 32.233
932. S(337) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+7.2+8.8+9.6
Arrhenius(A=(7.47098e+12,'s^-1'), n=-0.267196, Ea=(92.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = 31.51
G298 (kcal/mol) = -12.79
! Template reaction: Retroene ! Flux pairs: S(337), OCHCO(260); S(337), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] ! Euclidian distance = 0 ! family: Retroene S(337)=HCOOH(7)+OCHCO(260) 7.470980e+12 -0.267 22.069
933. S(338) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.2+4.6+6.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(212.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.38
S298 (cal/mol*K) = 42.80
G298 (kcal/mol) = 0.62
! Template reaction: Retroene ! Flux pairs: S(338), OCHCO(260); S(338), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(338)=HCOOH(7)+OCHCO(260) 3.299140e+17 -1.733 50.704
934. S(339) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.7+9.2+9.9
Arrhenius(A=(1.4942e+13,'s^-1'), n=-0.267196, Ea=(90.2606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -4.44
S298 (cal/mol*K) = 29.26
G298 (kcal/mol) = -13.16
! Template reaction: Retroene ! Flux pairs: S(339), OCHCO(260); S(339), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(339)=HCOOH(7)+OCHCO(260) 1.494196e+13 -0.267 21.573
935. S(340) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+10.8+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(34.7995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -105.30
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -114.03
! Template reaction: Retroene ! Flux pairs: S(340), HCOOH(7); S(340), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(340)=HCOOH(7)+OCHCO(260) 6.598280e+17 -1.733 8.317
936. S(341) ⇔ HCOOH(7) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.4+8.2+9.0
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(118.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = -43.75
! Template reaction: Retroene ! Flux pairs: S(341), HCOOH(7); S(341), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(341)=HCOOH(7)+OCHCO(260) 6.598280e+17 -1.733 28.253
937. CH2OH(38) + S(276) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -52.23
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); S(276), OCHCO(260); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+S(276)=CH3OH(8)+OCHCO(260) 4.820000e+12 0.000 0.000
938. CH2OH(38) + S(277) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.2557e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.22
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -77.01
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+S(277)=CH3OH(8)+OCHCO(260) 2.255705e+12 0.000 0.000
939. CH2OH(38) + S(278) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -77.95
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+S(278)=CH3OH(8)+OCHCO(260) 1.127852e+12 0.000 0.000
940. CH3O(37) + S(276) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.97
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -62.03
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(37)+S(276)=CH3OH(8)+OCHCO(260) 2.410000e+13 0.000 0.000
941. CH3O(37) + S(277) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.92
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -86.82
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+S(277)=CH3OH(8)+OCHCO(260) 4.820000e+13 0.000 0.000
942. CH3O(37) + S(278) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.90
S298 (cal/mol*K) = -7.19
G298 (kcal/mol) = -87.75
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3O(37)+S(278)=CH3OH(8)+OCHCO(260) 2.900000e+04 2.690 -1.600
943. CH3O(37) + S(193) ⇔ CH3OH(8) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.9+5.0+5.6
Arrhenius(A=(258703,'m^3/(mol*s)'), n=0.53125, Ea=(60.0723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.07
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -18.73
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CH3O(37), CH3OH(8); ! Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3O(37)+S(193)=CH3OH(8)+OCHCO(260) 2.587033e+11 0.531 14.358
944. CH2OH(38) + S(193) ⇔ CH3OH(8) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -8.92
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CH2OH(38), CH3OH(8); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2OH(38)+S(193)=CH3OH(8)+OCHCO(260) 7.600000e+11 0.000 7.210
945. CH3OH(8) + OCHCO(260) ⇔ S(342) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCmethyl] for rate rule [Cd_Cdd;H_OCmethyl] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.75
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = 0.26
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(342); OCHCO(260), S(342); ! Estimated using template [doublebond;H_OCmethyl] for rate rule [Cd_Cdd;H_OCmethyl] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(260)=S(342) 4.788464e+01 2.927 44.267
946. CH3OH(8) + OCHCO(260) ⇔ S(267) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCmethyl] for rate rule [Cdd_Cd;H_OCmethyl] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 2.41
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = 12.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(267); OCHCO(260), S(267); ! Estimated using template [doublebond;H_OCmethyl] for rate rule [Cdd_Cd;H_OCmethyl] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(260)=S(267) 4.788464e+01 2.927 44.267
947. CH3OH(8) + OCHCO(260) ⇔ S(343) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [doublebond;CH3OH] for rate rule [Cd_Cdd;CH3OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -35.16
G298 (kcal/mol) = -16.54
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(343); OCHCO(260), S(343); ! Estimated using template [doublebond;CH3OH] for rate rule [Cd_Cdd;CH3OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(260)=S(343) 1.790000e-05 3.970 78.700
948. CH3OH(8) + OCHCO(260) ⇔ S(344) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [doublebond;CH3OH] for rate rule [Cdd_Cd;CH3OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -31.79
G298 (kcal/mol) = -6.14
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(344); OCHCO(260), S(344); ! Estimated using template [doublebond;CH3OH] for rate rule [Cdd_Cd;CH3OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(260)=S(344) 1.790000e-05 3.970 78.700
949. CH2OH(38) + S(279) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.46
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -56.29
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+S(279)=CH3OH(8)+OCHCO(260) 5.701410e+11 0.000 6.000
950. CH3O(37) + S(279) ⇔ CH3OH(8) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.16
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -66.10
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+S(279)=CH3OH(8)+OCHCO(260) 4.820000e+13 0.000 0.000
951. CH3O(37) + S(280) ⇔ CH3OH(8) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -31.83
S298 (cal/mol*K) = 3.54
G298 (kcal/mol) = -32.89
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CH3O(37), CH3OH(8); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction CH3O(37)+S(280)=CH3OH(8)+OCHCO(260) 1.200000e+06 2.000 -0.250
952. CH2OH(38) + S(280) ⇔ CH3OH(8) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.13
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -23.09
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CH2OH(38), CH3OH(8); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2OH(38)+S(280)=CH3OH(8)+OCHCO(260) 6.500000e-03 4.245 7.200
953. S(345) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.29
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -92.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(345), OCHCO(260); S(345), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(345)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
954. S(346) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.27
S298 (cal/mol*K) = 29.82
G298 (kcal/mol) = -89.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(346), OCHCO(260); S(346), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(346)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
955. S(347) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.48
S298 (cal/mol*K) = 25.89
G298 (kcal/mol) = -90.20
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(347), OCHCO(260); S(347), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(347)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
956. S(348) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -121.05
S298 (cal/mol*K) = 30.33
G298 (kcal/mol) = -130.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(348), OCHCO(260); S(348), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(348)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
957. OCHCO(260) + HCOOCH3(9) ⇔ S(349) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.45
S298 (cal/mol*K) = -40.25
G298 (kcal/mol) = 81.44
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(349); HCOOCH3(9), S(349); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+HCOOCH3(9)=S(349) 2.319000e-01 3.416 77.107
958. OCHCO(260) + HCOOCH3(9) ⇔ S(350) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 15.92
S298 (cal/mol*K) = -38.76
G298 (kcal/mol) = 27.47
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(350); HCOOCH3(9), S(350); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(260)+HCOOCH3(9)=S(350) 2.319000e-01 3.416 77.107
959. S(276) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -56.08
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), OCHCO(260); S(276), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(276)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 4.820000e+12 0.000 0.000
960. S(277) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.2557e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.17
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -80.86
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 2.255705e+12 0.000 0.000
961. S(278) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.14
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = -81.79
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation S(278)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 1.127852e+12 0.000 0.000
962. S(276) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.86
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -55.60
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(276)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 1.810000e+14 0.000 0.000
963. S(277) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -80.39
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 3.620000e+14 0.000 0.000
964. S(278) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -81.32
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation S(278)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 1.810000e+14 0.000 0.000
965. OCCO(270) + C2H5O2(56) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.29
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(270)+C2H5O2(56)=OCHCO(260)+HCOOCH3(9) 1.698000e+14 0.000 0.000
966. OCCO(270) + C2H5O2(57) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.94
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -71.19
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(270)+C2H5O2(57)=OCHCO(260)+HCOOCH3(9) 1.714799e+12 0.200 -0.100
967. S(193) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -12.77
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H3O2(42), HCOOCH3(9); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 7.600000e+11 0.000 7.210
968. S(193) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(181000,'m^3/(mol*s)'), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.96
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -12.30
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CH3OCO(43), HCOOCH3(9); ! Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 1.810000e+11 0.000 12.920
969. OCHCO(260) + HCOOCH3(9) ⇔ S(351) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = 10.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(351); HCOOCH3(9), S(351); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond OCHCO(260)+HCOOCH3(9)=S(351) 5.200000e+11 0.000 22.450
970. OCHCO(260) + HCOOCH3(9) ⇔ S(352) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 15.06
S298 (cal/mol*K) = -31.49
G298 (kcal/mol) = 24.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(352); HCOOCH3(9), S(352); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OCHCO(260)+HCOOCH3(9)=S(352) 5.200000e+11 0.000 22.450
971. S(353) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -46.27
S298 (cal/mol*K) = 31.35
G298 (kcal/mol) = -55.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(353), OCHCO(260); S(353), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(353)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
972. S(354) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.27
S298 (cal/mol*K) = 29.82
G298 (kcal/mol) = -89.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(354), OCHCO(260); S(354), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(354)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
973. S(355) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.86
S298 (cal/mol*K) = 40.47
G298 (kcal/mol) = -67.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(355), OCHCO(260); S(355), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(355)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
974. S(356) ⇔ OCHCO(260) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.10
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -150.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(356), OCHCO(260); S(356), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(356)=OCHCO(260)+HCOOCH3(9) 5.000000e+12 0.000 0.000
975. OCHCO(260) + HCOOCH3(9) ⇔ S(357) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 8.76
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = 20.58
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(357); HCOOCH3(9), S(357); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(260)+HCOOCH3(9)=S(357) 2.319000e-01 3.416 77.107
976. OCHCO(260) + HCOOCH3(9) ⇔ S(358) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 24.31
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = 35.79
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(358); HCOOCH3(9), S(358); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(260)+HCOOCH3(9)=S(358) 2.319000e-01 3.416 77.107
977. S(279) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -60.14
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 5.701410e+11 0.000 6.000
978. S(279) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -59.67
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 3.620000e+14 0.000 0.000
979. S(280) + C2H3O2(42) ⇔ OCHCO(260) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.08
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -26.93
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H3O2(42), HCOOCH3(9); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction S(280)+C2H3O2(42)=OCHCO(260)+HCOOCH3(9) 6.500000e-03 4.245 7.200
980. S(280) + CH3OCO(43) ⇔ OCHCO(260) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.72
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -26.46
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CH3OCO(43), HCOOCH3(9); ! Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction S(280)+CH3OCO(43)=OCHCO(260)+HCOOCH3(9) 1.582731e-04 4.663 41.320
981. OCHCO(260) + HCOOCH3(9) ⇔ S(359) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.5-8.7-5.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(395.429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 395.0 to 395.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.40
S298 (cal/mol*K) = -34.05
G298 (kcal/mol) = 104.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(359); HCOOCH3(9), S(359); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 395.0 to 395.4 kJ/mol to match endothermicity of reaction. OCHCO(260)+HCOOCH3(9)=S(359) 1.300000e+11 0.000 94.510
982. OCHCO(260) + HCOOCH3(9) ⇔ S(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3-2.1+0.3+1.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(138.408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 136.3 to 138.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.57
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = 43.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(360); HCOOCH3(9), S(360); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 136.3 to 138.4 kJ/mol to match endothermicity of reaction. OCHCO(260)+HCOOCH3(9)=S(360) 1.300000e+11 0.000 33.080
983. S(361) ⇔ OCHCO(260) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+10.8+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(34.1735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -106.11
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -115.43
! Template reaction: Retroene ! Flux pairs: S(361), HCOOCH3(9); S(361), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(361)=OCHCO(260)+HCOOCH3(9) 6.598280e+17 -1.733 8.168
984. S(362) ⇔ OCHCO(260) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+6.2+7.9+8.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(116.899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -35.68
S298 (cal/mol*K) = 30.44
G298 (kcal/mol) = -44.75
! Template reaction: Retroene ! Flux pairs: S(362), HCOOCH3(9); S(362), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(362)=OCHCO(260)+HCOOCH3(9) 3.299140e+17 -1.733 27.940
985. CH3(36) + S(276) ⇔ CH4(39) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -60.44
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); S(276), OCHCO(260); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(36)+S(276)=CH4(39)+OCHCO(260) 1.692576e+13 -0.250 0.000
986. CH3(36) + S(277) ⇔ CH4(39) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.79429e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.80
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -85.22
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+S(277)=CH4(39)+OCHCO(260) 6.794290e+12 -0.157 1.146
987. CH3(36) + S(278) ⇔ CH4(39) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -86.16
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(36)+S(278)=CH4(39)+OCHCO(260) 6.076685e+06 1.928 -1.140
988. CH3(36) + S(193) ⇔ CH4(39) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.1+6.3+7.2
Arrhenius(A=(7e-08,'cm^3/(mol*s)'), n=6.21, Ea=(6.81574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_methyl] for rate rule [CO/H/OneDe;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.94
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -17.13
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CH3(36), CH4(39); ! Estimated using template [CO_sec;C_methyl] for rate rule [CO/H/OneDe;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(36)+S(193)=CH4(39)+OCHCO(260) 7.000000e-08 6.210 1.629
989. CH3(36) + S(279) ⇔ CH4(39) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.70814e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.04
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -64.50
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+S(279)=CH4(39)+OCHCO(260) 6.708136e+12 0.000 6.000
990. CH3(36) + S(280) ⇔ CH4(39) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -31.29
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CH3(36), CH4(39); ! From training reaction 693 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(36)+S(280)=CH4(39)+OCHCO(260) 8.200000e+05 1.870 6.620
991. CH3O2(55) + S(276) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.39
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -52.50
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); S(276), OCHCO(260); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O2(55)+S(276)=CH4O2(169)+OCHCO(260) 2.350000e+12 0.000 0.000
992. CH3O2(55) + S(277) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.7+5.8
Arrhenius(A=(20262,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.34
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -77.28
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+S(277)=CH4O2(169)+OCHCO(260) 2.026198e+10 0.490 0.912
993. CH3O2(55) + S(278) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.8+5.0+5.1
Arrhenius(A=(77.2423,'m^3/(mol*s)'), n=0.996395, Ea=(2.13082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/O2;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -82.31
S298 (cal/mol*K) = -13.73
G298 (kcal/mol) = -78.22
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/O2;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH3O2(55)+S(278)=CH4O2(169)+OCHCO(260) 7.724231e+07 0.996 0.509
994. HOCH2O(45) + S(276) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.87
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -59.72
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HOCH2O(45)+S(276)=CH4O2(169)+OCHCO(260) 2.410000e+13 0.000 0.000
995. HOCH2O(45) + S(277) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.82
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -84.50
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+S(277)=CH4O2(169)+OCHCO(260) 4.820000e+13 0.000 0.000
996. HOCH2O(45) + S(278) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -88.79
S298 (cal/mol*K) = -11.26
G298 (kcal/mol) = -85.43
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCH2O(45)+S(278)=CH4O2(169)+OCHCO(260) 2.900000e+04 2.690 -1.600
997. HOCH2O(45) + S(193) ⇔ CH4O2(169) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.9+5.0+5.6
Arrhenius(A=(258703,'m^3/(mol*s)'), n=0.53125, Ea=(60.0723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -16.41
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); HOCH2O(45), CH4O2(169); ! Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOCH2O(45)+S(193)=CH4O2(169)+OCHCO(260) 2.587033e+11 0.531 14.358
998. CH3O2(55) + S(193) ⇔ CH4O2(169) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.2+4.5+5.3
Arrhenius(A=(3.88e-10,'m^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/O2] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.49
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -9.20
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CH3O2(55), CH4O2(169); ! Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/O2] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3O2(55)+S(193)=CH4O2(169)+OCHCO(260) 3.880000e-04 4.680 6.310
999. CH4O2(169) + OCHCO(260) ⇔ S(363) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.2-4.1-0.5+1.4
Arrhenius(A=(0.000208597,'m^3/(mol*s)'), n=2.945, Ea=(177.123,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [doublebond;H_OCs] + [Cd_Cdd;H_OR] for rate rule [Cd_Cdd;H_OCs] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -11.80
S298 (cal/mol*K) = -36.86
G298 (kcal/mol) = -0.82
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH4O2(169), S(363); OCHCO(260), S(363); ! Estimated using average of templates [doublebond;H_OCs] + [Cd_Cdd;H_OR] for rate rule [Cd_Cdd;H_OCs] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR CH4O2(169)+OCHCO(260)=S(363) 2.085966e+02 2.945 42.333
1000. CH4O2(169) + OCHCO(260) ⇔ S(364) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-4.9-1.2+0.8
Arrhenius(A=(9.57693e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCs] for rate rule [Cdd_Cd;H_OCs] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 1.36
S298 (cal/mol*K) = -32.42
G298 (kcal/mol) = 11.02
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH4O2(169), S(364); OCHCO(260), S(364); ! Estimated using template [doublebond;H_OCs] for rate rule [Cdd_Cd;H_OCs] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR CH4O2(169)+OCHCO(260)=S(364) 9.576928e+01 2.927 44.267
1001. CH4O2(169) + OCHCO(260) ⇔ S(365) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-9.5-4.6-2.0
Arrhenius(A=(1.27537e-07,'m^3/(mol*s)'), n=3.46667, Ea=(249.157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [doublebond;R_OH] + [Cd_Cdd;R_OR] for rate rule [Cd_Cdd;R_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -11.14
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH4O2(169), S(365); OCHCO(260), S(365); ! Estimated using average of templates [doublebond;R_OH] + [Cd_Cdd;R_OR] for rate rule [Cd_Cdd;R_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR CH4O2(169)+OCHCO(260)=S(365) 1.275368e-01 3.467 59.550
1002. CH4O2(169) + OCHCO(260) ⇔ S(366) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-15.7-9.3-5.9
Arrhenius(A=(3.58e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;R_OH] for rate rule [Cdd_Cd;R_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = -28.44
G298 (kcal/mol) = 3.21
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH4O2(169), S(366); OCHCO(260), S(366); ! Estimated using template [doublebond;R_OH] for rate rule [Cdd_Cd;R_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR CH4O2(169)+OCHCO(260)=S(366) 3.580000e-05 3.970 78.700
1003. CH3O2(55) + S(279) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.7+6.1+6.3
Arrhenius(A=(9.16e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cdpri_Rrad] for rate rule [C_rad/H/O2;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.58
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -56.56
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cdpri_Rrad] for rate rule [C_rad/H/O2;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+S(279)=CH4O2(169)+OCHCO(260) 9.160000e+12 0.000 6.000
1004. HOCH2O(45) + S(279) ⇔ CH4O2(169) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -63.78
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+S(279)=CH4O2(169)+OCHCO(260) 4.820000e+13 0.000 0.000
1005. HOCH2O(45) + S(280) ⇔ CH4O2(169) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.73
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -30.57
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); HOCH2O(45), CH4O2(169); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HOCH2O(45)+S(280)=CH4O2(169)+OCHCO(260) 1.200000e+06 2.000 -0.250
1006. CH3O2(55) + S(280) ⇔ CH4O2(169) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.8+5.3
Arrhenius(A=(6.50557e-06,'m^3/(mol*s)'), n=3.215, Ea=(6.5854,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/NonDeO] for rate rule [O/H/OneDeC;C_rad/H/O2] Euclidian distance = 2.23606797749979 family: H_Abstraction""")
H298 (kcal/mol) = -24.25
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -23.36
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CH3O2(55), CH4O2(169); ! Estimated using template [O_sec;C_rad/H/NonDeO] for rate rule [O/H/OneDeC;C_rad/H/O2] ! Euclidian distance = 2.23606797749979 ! family: H_Abstraction CH3O2(55)+S(280)=CH4O2(169)+OCHCO(260) 6.505575e+00 3.215 1.574
1007. H(23) + OCHCO(260) ⇔ H2(2) + C2O2(269) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_COrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -27.02
! Template reaction: Disproportionation ! Flux pairs: OCHCO(260), C2O2(269); H(23), H2(2); ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_COrad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+OCHCO(260)=H2(2)+C2O2(269) 1.157174e+11 0.550 0.023
1008. H(23) + OCHCO(260) ⇔ S(276) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""From training reaction 184 used for Od_R;HJ Exact match found for rate rule [Od_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.22
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = -35.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(276); OCHCO(260), S(276); ! From training reaction 184 used for Od_R;HJ ! Exact match found for rate rule [Od_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(260)=S(276) 1.185000e+08 1.630 7.339
1009. H(23) + OCHCO(260) ⇔ S(277) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(92.1383,'m^3/(mol*s)'), n=1.68375, Ea=(21.5685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.27
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = -11.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(277); OCHCO(260), S(277); ! Estimated using an average for rate rule [CO_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(260)=S(277) 9.213829e+07 1.684 5.155
1010. H(23) + OCHCO(260) ⇔ S(193) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.12
S298 (cal/mol*K) = -30.06
G298 (kcal/mol) = -79.17
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(193); H(23), S(193); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+OCHCO(260)=S(193) 9.102870e+19 -2.744 0.000
1011. H(23) + OCHCO(260) ⇔ S(278) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.30
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = -10.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(278); OCHCO(260), S(278); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(23)+OCHCO(260)=S(278) 1.185000e+08 1.630 7.339
1012. H(23) + OCHCO(260) ⇔ S(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.1+6.9+7.3
Arrhenius(A=(1.94505e+06,'m^3/(mol*s)'), n=0.615377, Ea=(38.181,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ Exact match found for rate rule [Ck_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -39.03
S298 (cal/mol*K) = -24.27
G298 (kcal/mol) = -31.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(279); OCHCO(260), S(279); ! From training reaction 188 used for Ck_O;HJ ! Exact match found for rate rule [Ck_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(260)=S(279) 1.945052e+12 0.615 9.125
1013. H(23) + OCHCO(260) ⇔ S(280) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -28.03
G298 (kcal/mol) = -65.00
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(280); H(23), S(280); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+OCHCO(260)=S(280) 2.805150e+12 0.315 0.000
1014. HCO(31) + OCHCO(260) ⇔ CO(3) + S(193) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/OneDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -72.35
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -70.07
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(31), CO(3); OCHCO(260), S(193); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/OneDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+OCHCO(260)=CO(3)+S(193) 1.800000e+13 0.000 0.000
1015. HCO(31) + OCHCO(260) ⇔ CH2O(6) + C2O2(269) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_COrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 23.46
G298 (kcal/mol) = -10.10
! Template reaction: Disproportionation ! Flux pairs: OCHCO(260), C2O2(269); HCO(31), CH2O(6); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_COrad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+OCHCO(260)=CH2O(6)+C2O2(269) 1.810000e+14 0.000 0.000
1016. CO(258) + S(276) ⇔ HCO(31) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -105.99
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -104.23
! Template reaction: Disproportionation ! Flux pairs: CO(258), OCHCO(260); S(276), HCO(31); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+S(276)=HCO(31)+OCHCO(260) 1.045868e+13 0.000 0.000
1017. CO(258) + S(277) ⇔ HCO(31) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(138512,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.94
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -129.01
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+S(277)=HCO(31)+OCHCO(260) 1.385121e+11 0.677 -0.234
1018. CO(258) + S(278) ⇔ HCO(31) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -133.91
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = -129.95
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+S(278)=HCO(31)+OCHCO(260) 3.300000e+08 1.500 -0.890
1019. CH2O(259) + OCCO(270) ⇔ HCO(31) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.31
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -62.28
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(259)+OCCO(270)=HCO(31)+OCHCO(260) 1.215337e+07 1.928 -1.140
1020. CO(258) + S(193) ⇔ HCO(31) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+6.8+6.9
Arrhenius(A=(1.16e+07,'m^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;Y_1centerbirad] for rate rule [CO/H/OneDe;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -60.92
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); CO(258), HCO(31); ! Estimated using template [CO_sec;Y_1centerbirad] for rate rule [CO/H/OneDe;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(258)+S(193)=HCO(31)+OCHCO(260) 1.160000e+13 0.000 1.808
1021. HCO(31) + OCHCO(260) ⇔ S(367) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.73
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = -10.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(367); OCHCO(260), S(367); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(260)=S(367) 5.200000e+11 0.000 22.450
1022. HCO(31) + OCHCO(260) ⇔ S(368) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;CO_pri_rad] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.94
S298 (cal/mol*K) = -30.17
G298 (kcal/mol) = 6.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(368); OCHCO(260), S(368); ! Estimated using an average for rate rule [CO_O;CO_pri_rad] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(260)=S(368) 5.200000e+11 0.000 22.450
1023. HCO(31) + OCHCO(260) ⇔ S(369) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -38.20
G298 (kcal/mol) = -55.17
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(369); HCO(31), S(369); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+OCHCO(260)=S(369) 1.810000e+13 -0.000 0.000
1024. HCO(31) + OCHCO(260) ⇔ CO(3) + S(280) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -55.91
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(31), CO(3); OCHCO(260), S(280); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(31)+OCHCO(260)=CO(3)+S(280) 1.240000e+23 -3.290 2.355
1025. CO(258) + S(279) ⇔ HCO(31) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+5.9+6.0
Arrhenius(A=(188286,'m^3/(mol*s)'), n=0.338542, Ea=(13.1436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.18
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -108.29
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+S(279)=HCO(31)+OCHCO(260) 1.882863e+11 0.339 3.141
1026. CO(258) + S(280) ⇔ HCO(31) + OCHCO(260) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -75.85
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -75.08
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); CO(258), HCO(31); ! Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(258)+S(280)=HCO(31)+OCHCO(260) 1.700000e+08 1.500 4.130
1027. HCO(31) + OCHCO(260) ⇔ S(370) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = -9.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(370); OCHCO(260), S(370); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(260)=S(370) 5.200000e+11 0.000 22.450
1028. HCO(31) + OCHCO(260) ⇔ S(371) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.21
S298 (cal/mol*K) = -42.18
G298 (kcal/mol) = -4.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(371); OCHCO(260), S(371); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(260)=S(371) 5.200000e+11 0.000 22.450
1029. HCO(31) + OCHCO(260) ⇔ S(372) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -67.68
S298 (cal/mol*K) = -42.40
G298 (kcal/mol) = -55.04
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(372); HCO(31), S(372); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+OCHCO(260)=S(372) 1.064770e+11 0.348 0.000
1030. S(373) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -72.48
S298 (cal/mol*K) = 20.56
G298 (kcal/mol) = -78.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(373), OCHCO(260); S(373), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(373)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1031. S(374) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.99
S298 (cal/mol*K) = 29.12
G298 (kcal/mol) = -68.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(374), OCHCO(260); S(374), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(374)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1032. S(375) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.59
S298 (cal/mol*K) = 30.36
G298 (kcal/mol) = -99.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(375), OCHCO(260); S(375), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(375)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1033. OCHCO(260) + OCHCO(260) ⇔ S(376) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;mb_CO] Euclidian distance = 0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.32
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = 63.10
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(376); OCHCO(260), S(376); ! Estimated using an average for rate rule [CO;mb_CO] ! Euclidian distance = 0 ! family: 2+2_cycloaddition_CO OCHCO(260)+OCHCO(260)=S(376) 1.159500e-01 3.416 77.107
1034. OCHCO(260) + OCHCO(260) ⇔ S(377) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -8.33
S298 (cal/mol*K) = -41.25
G298 (kcal/mol) = 3.97
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(377); OCHCO(260), S(377); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+OCHCO(260)=S(377) 1.159500e-01 3.416 77.107
1035. OCHCO(260) + OCHCO(260) ⇔ C2O2(269) + S(193) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/OneDe;COpri_COrad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -2.81
S298 (cal/mol*K) = 20.80
G298 (kcal/mol) = -9.01
! Template reaction: Disproportionation ! Flux pairs: OCHCO(260), C2O2(269); OCHCO(260), S(193); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/OneDe;COpri_COrad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation OCHCO(260)+OCHCO(260)=C2O2(269)+S(193) 1.810000e+14 0.000 0.000
1036. OCCO(270) + S(276) ⇔ OCHCO(260) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.38
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = -30.36
! Template reaction: Disproportionation ! Flux pairs: OCCO(270), OCHCO(260); S(276), OCHCO(260); ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(270)+S(276)=OCHCO(260)+OCHCO(260) 1.698000e+14 0.000 0.000
1037. OCCO(270) + S(277) ⇔ OCHCO(260) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(264401,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = -55.14
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(270)+S(277)=OCHCO(260)+OCHCO(260) 2.644013e+11 0.573 0.432
1038. OCCO(270) + S(278) ⇔ OCHCO(260) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.30
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -56.08
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(270)+S(278)=OCHCO(260)+OCHCO(260) 1.215337e+07 1.928 -1.140
1039. OCHCO(260) + OCHCO(260) ⇔ S(378) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_R;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -36.07
G298 (kcal/mol) = -6.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(378); OCHCO(260), S(378); ! Estimated using template [R_R;CO_rad] for rate rule [Od_R;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OCHCO(260)+OCHCO(260)=S(378) 5.200000e+11 0.000 22.450
1040. OCHCO(260) + OCHCO(260) ⇔ S(379) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO_O;CO_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.73
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = 6.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(379); OCHCO(260), S(379); ! Estimated using template [CO_O;CO_rad] for rate rule [CO_O;CO_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OCHCO(260)+OCHCO(260)=S(379) 5.200000e+11 0.000 22.450
1041. OCHCO(260) + OCHCO(260) ⇔ S(380) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.05e+06,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -62.98
S298 (cal/mol*K) = -37.77
G298 (kcal/mol) = -51.73
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(380); OCHCO(260), S(380); ! BM rule fitted to 2 training reactions at node ! Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C] ! Euclidian distance = 0 ! family: R_Recombination OCHCO(260)+OCHCO(260)=S(380) 6.050000e+12 -0.000 0.000
1042. S(381) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -32.47
S298 (cal/mol*K) = 29.53
G298 (kcal/mol) = -41.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(381), OCHCO(260); S(381), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(381)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1043. S(382) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.99
S298 (cal/mol*K) = 29.12
G298 (kcal/mol) = -68.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(382), OCHCO(260); S(382), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(382)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1044. S(383) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = 39.57
G298 (kcal/mol) = -50.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(383), OCHCO(260); S(383), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(383)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1045. S(384) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.64
S298 (cal/mol*K) = 27.27
G298 (kcal/mol) = -119.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(384), OCHCO(260); S(384), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(384)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1046. OCHCO(260) + OCHCO(260) ⇔ S(385) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -9.36
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 1.82
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(385); OCHCO(260), S(385); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+OCHCO(260)=S(385) 2.319000e-01 3.416 77.107
1047. OCHCO(260) + OCHCO(260) ⇔ S(386) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_COC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 6.51
S298 (cal/mol*K) = -39.57
G298 (kcal/mol) = 18.31
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(386); OCHCO(260), S(386); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_COC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+OCHCO(260)=S(386) 2.319000e-01 3.416 77.107
1048. OCHCO(260) + OCHCO(260) ⇔ C2O2(269) + S(280) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.2+5.4+6.0
Arrhenius(A=(25.7788,'m^3/(mol*s)'), n=1.79333, Ea=(49.1154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation Ea raised from -4.5 to 49.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = 22.82
G298 (kcal/mol) = 5.15
! Template reaction: Disproportionation ! Flux pairs: OCHCO(260), C2O2(269); OCHCO(260), S(280); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation ! Ea raised from -4.5 to 49.1 kJ/mol to match endothermicity of reaction. OCHCO(260)+OCHCO(260)=C2O2(269)+S(280) 2.577884e+07 1.793 11.739
1049. OCCO(270) + S(279) ⇔ OCHCO(260) + OCHCO(260) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.3+6.5
Arrhenius(A=(1.39212e+07,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = 2.86
G298 (kcal/mol) = -34.42
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(270)+S(279)=OCHCO(260)+OCHCO(260) 1.392125e+13 0.000 6.000
1050. OCHCO(260) + OCHCO(260) ⇔ S(387) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.5-9.3-4.6-2.3
Arrhenius(A=(6.5e+10,'cm^3/(mol*s)'), n=0, Ea=(270.571,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 267.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.95
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = 74.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(387); OCHCO(260), S(387); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 267.5 to 270.6 kJ/mol to match endothermicity of reaction. OCHCO(260)+OCHCO(260)=S(387) 6.500000e+10 0.000 64.668
1051. OCHCO(260) + OCHCO(260) ⇔ S(388) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.0+3.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 12.29
S298 (cal/mol*K) = -35.93
G298 (kcal/mol) = 23.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(388); OCHCO(260), S(388); ! Estimated using an average for rate rule [CO_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond OCHCO(260)+OCHCO(260)=S(388) 1.300000e+11 0.000 14.369
1052. OCHCO(260) + OCHCO(260) ⇔ S(389) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -5.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(389); OCHCO(260), S(389); ! Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OCHCO(260)+OCHCO(260)=S(389) 5.200000e+11 0.000 22.450
1053. OCHCO(260) + OCHCO(260) ⇔ S(390) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.5+2.1+3.0
Arrhenius(A=(260000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [Ck_O;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.60
S298 (cal/mol*K) = -44.54
G298 (kcal/mol) = -2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(390); OCHCO(260), S(390); ! Estimated using template [Cd_R;CO_rad] for rate rule [Ck_O;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OCHCO(260)+OCHCO(260)=S(390) 2.600000e+11 0.000 22.450
1054. OCHCO(260) + OCHCO(260) ⇔ S(391) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.505e+06,'m^3/(mol*s)'), n=1.79841e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -64.08
S298 (cal/mol*K) = -44.04
G298 (kcal/mol) = -50.95
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(391); OCHCO(260), S(391); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O] ! Euclidian distance = 0 ! family: R_Recombination OCHCO(260)+OCHCO(260)=S(391) 1.505000e+12 0.000 0.000
1055. S(392) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+10.0+10.6+10.8
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(49.8147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -88.04
S298 (cal/mol*K) = 27.75
G298 (kcal/mol) = -96.31
! Template reaction: Retroene ! Flux pairs: S(392), OCHCO(260); S(392), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(392)=OCHCO(260)+OCHCO(260) 6.598280e+17 -1.733 11.906
1056. S(393) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.0+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(159.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -11.43
S298 (cal/mol*K) = 30.17
G298 (kcal/mol) = -20.42
! Template reaction: Retroene ! Flux pairs: S(393), OCHCO(260); S(393), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(393)=OCHCO(260)+OCHCO(260) 3.299140e+17 -1.733 38.221
1057. S(394) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+10.5+11.2+11.6
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(41.8222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.61
S298 (cal/mol*K) = 45.42
G298 (kcal/mol) = -2.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(394), OCHCO(260); S(394), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction. S(394)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 9.996
1058. S(395) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -49.42
S298 (cal/mol*K) = 33.52
G298 (kcal/mol) = -59.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(395), OCHCO(260); S(395), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(395)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1059. S(396) ⇔ OCHCO(260) + OCHCO(260) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.69
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -139.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(396), OCHCO(260); S(396), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(396)=OCHCO(260)+OCHCO(260) 5.000000e+12 0.000 0.000
1060. OCHCO(260) + OCHCO(260) ⇔ S(397) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO;mb_CCO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = 22.87
S298 (cal/mol*K) = -39.38
G298 (kcal/mol) = 34.61
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: OCHCO(260), S(397); OCHCO(260), S(397); ! Estimated using template [CCO;doublebond] for rate rule [CCO;mb_CCO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CCO OCHCO(260)+OCHCO(260)=S(397) 3.460000e+10 0.000 43.720
1061. OCHCO(260) + OCHCO(260) ⇔ S(398) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO;mb_COC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = 18.00
S298 (cal/mol*K) = -41.54
G298 (kcal/mol) = 30.38
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: OCHCO(260), S(398); OCHCO(260), S(398); ! Estimated using template [CCO;doublebond] for rate rule [CCO;mb_COC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CCO OCHCO(260)+OCHCO(260)=S(398) 3.460000e+10 0.000 43.720
1062. OCHCO(260) + OCHCO(260) ⇔ S(399) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.4-13.7-7.4-4.3
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(359.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 355.6 to 359.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.99
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = 94.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(399); OCHCO(260), S(399); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 355.6 to 359.3 kJ/mol to match endothermicity of reaction. OCHCO(260)+OCHCO(260)=S(399) 1.300000e+11 0.000 85.883
1063. OCHCO(260) + OCHCO(260) ⇔ S(400) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.4+0.4+1.8
Arrhenius(A=(905000,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(159.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination Ea raised from 156.1 to 159.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.30
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = 48.56
! Template reaction: R_Recombination ! Flux pairs: OCHCO(260), S(400); OCHCO(260), S(400); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from 156.1 to 159.6 kJ/mol to match endothermicity of reaction. OCHCO(260)+OCHCO(260)=S(400) 9.050000e+11 -0.000 38.146
1064. S(401) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.5+10.1+10.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(53.5357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -84.27
S298 (cal/mol*K) = 28.82
G298 (kcal/mol) = -92.86
! Template reaction: Retroene ! Flux pairs: S(401), OCHCO(260); S(401), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(401)=OCHCO(260)+OCHCO(260) 3.299140e+17 -1.733 12.795
1065. S(402) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+5.6+7.5+8.5
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(90.8115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -32.62
S298 (cal/mol*K) = 30.66
G298 (kcal/mol) = -41.75
! Template reaction: Retroene ! Flux pairs: S(402), OCHCO(260); S(402), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(402)=OCHCO(260)+OCHCO(260) 1.855310e+05 1.696 21.704
1066. S(403) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.1+7.2+8.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(137.465,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = 30.05
G298 (kcal/mol) = -32.49
! Template reaction: Retroene ! Flux pairs: S(403), OCHCO(260); S(403), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(403)=OCHCO(260)+OCHCO(260) 3.299140e+17 -1.733 32.855
1067. S(404) ⇔ OCHCO(260) + OCHCO(260) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+5.3+7.4+8.5
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(101.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -25.89
S298 (cal/mol*K) = 32.13
G298 (kcal/mol) = -35.46
! Template reaction: Retroene ! Flux pairs: S(404), OCHCO(260); S(404), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(404)=OCHCO(260)+OCHCO(260) 3.710620e+05 1.696 24.311
1073. O*(11) + SX(257) ⇔ HO2X(170) + CH3OX(44) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+9.7+13.2+14.9
SurfaceArrhenius(A=(2.811e+20,'m^2/(mol*s)'), n=-0.101, Ea=(199.169,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 196.3 to 199.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.91
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = 54.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 196.3 to 199.2 kJ/mol to match endothermicity of reaction. O*(11)+SX(257)=HO2X(170)+CH3OX(44) 2.811000e+24 -0.101 47.602
1075. O*(11) + SX(257) ⇔ H*(10) + SX(137) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.3+13.5+14.7
SurfaceArrhenius(A=(4.87328e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.70
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = 19.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(257)=H*(10)+SX(137) 4.873277e+19 0.640 28.743
1076. O*(11) + SX(257) ⇔ H*(10) + SX(173) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-4.5+3.0+6.7
SurfaceArrhenius(A=(4.87328e+15,'m^2/(mol*s)'), n=0.639876, Ea=(423.757,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 101.28
S298 (cal/mol*K) = -22.61
G298 (kcal/mol) = 108.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(257)=H*(10)+SX(173) 4.873277e+19 0.640 101.280
1077. CO*(14) + SX(257) ⇔ OH*(12) + SX(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.41
S298 (cal/mol*K) = -23.88
G298 (kcal/mol) = 24.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(257)=OH*(12)+SX(188) 2.073936e+17 0.937 29.088
1081. CO*(14) + SX(257) ⇔ H*(10) + SX(246) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.28
S298 (cal/mol*K) = -17.77
G298 (kcal/mol) = 13.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(257)=H*(10)+SX(246) 2.073936e+17 0.937 29.088
1082. CO*(14) + SX(257) ⇔ H*(10) + SX(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.70
S298 (cal/mol*K) = -23.56
G298 (kcal/mol) = 17.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(257)=H*(10)+SX(189) 2.073936e+17 0.937 29.088
1083. CO2*(15) + SX(257) ⇔ OH*(12) + SX(192) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.1+11.0+12.1
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(99.1367,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 95.0 to 99.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.71
S298 (cal/mol*K) = -32.69
G298 (kcal/mol) = 32.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 95.0 to 99.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(257)=OH*(12)+SX(192) 2.278927e+14 1.299 23.694
1085. CO2*(15) + SX(257) ⇔ CHO3X(84) + CH3OX(44) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = 14.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(257)=CHO3X(84)+CH3OX(44) 2.278927e+14 1.299 22.165
1087. CO2*(15) + SX(257) ⇔ H*(10) + SX(237) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.25
S298 (cal/mol*K) = -30.10
G298 (kcal/mol) = 20.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(257)=H*(10)+SX(237) 2.278927e+14 1.299 22.165
1088. CO2*(15) + SX(257) ⇔ H*(10) + SX(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.28
S298 (cal/mol*K) = -37.24
G298 (kcal/mol) = 27.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(257)=H*(10)+SX(94) 2.278927e+14 1.299 22.165
1089. CO2*(15) + SX(257) ⇔ OH*(12) + SX(189) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.40
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = 25.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(257)=OH*(12)+SX(189) 2.278927e+14 1.299 22.165
1091. CO2*(15) + SX(257) ⇔ CHO3X(85) + CH3OX(44) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8+0.4+5.3+7.7
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(264.752,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 261.5 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.50
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = 72.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 261.5 to 264.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(257)=CHO3X(85)+CH3OX(44) 2.278927e+14 1.299 63.277
1093. CO2*(15) + SX(257) ⇔ H*(10) + SX(238) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.11
S298 (cal/mol*K) = -29.28
G298 (kcal/mol) = 18.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(257)=H*(10)+SX(238) 2.278927e+14 1.299 22.165
1094. CO2*(15) + SX(257) ⇔ H*(10) + SX(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+2.9+6.9+8.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(218.229,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 211.3 to 218.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.50
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = 61.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 211.3 to 218.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(257)=H*(10)+SX(95) 2.278927e+14 1.299 52.158
1095. CH2O*(19) + SX(257) ⇔ OH*(12) + SX(210) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+6.9+9.5+10.8
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(134.3,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.10
S298 (cal/mol*K) = -49.57
G298 (kcal/mol) = 46.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(257)=OH*(12)+SX(210) 1.139463e+14 1.299 32.098
1099. CH2O*(19) + SX(257) ⇔ H*(10) + SX(239) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.76
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = 34.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(257)=H*(10)+SX(239) 1.139463e+14 1.299 22.165
1100. CH2O*(19) + SX(257) ⇔ H*(10) + SX(120) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.66
S298 (cal/mol*K) = -44.17
G298 (kcal/mol) = 28.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(257)=H*(10)+SX(120) 1.139463e+14 1.299 22.165
1101. CH2O*(19) + SX(257) ⇔ OH*(12) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.60
S298 (cal/mol*K) = -47.11
G298 (kcal/mol) = 18.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(257)=OH*(12)+SX(211) 1.139463e+14 1.299 22.165
1103. CH2O*(19) + SX(257) ⇔ CH3OX(44) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5+2.4+6.5+8.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(220.301,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 217.1 to 220.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.90
S298 (cal/mol*K) = -43.21
G298 (kcal/mol) = 64.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 217.1 to 220.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(257)=CH3OX(44)+CH3O2X(46) 1.139463e+14 1.299 52.653
1105. CH2O*(19) + SX(257) ⇔ H*(10) + SX(240) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.53
S298 (cal/mol*K) = -42.41
G298 (kcal/mol) = 10.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(257)=H*(10)+SX(240) 1.139463e+14 1.299 22.165
1106. CH2O*(19) + SX(257) ⇔ H*(10) + SX(121) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+0.9+5.4+7.8
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(250.826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 247.4 to 250.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.13
S298 (cal/mol*K) = -42.19
G298 (kcal/mol) = 71.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 247.4 to 250.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(257)=H*(10)+SX(121) 1.139463e+14 1.299 59.949
1107. CH2O2X(49) + SX(257) ⇔ OH*(12) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.2+10.4+11.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(109.634,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 107.9 to 109.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -18.86
G298 (kcal/mol) = 31.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 107.9 to 109.6 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(257)=OH*(12)+SX(216) 1.139463e+14 1.299 26.203
1109. CH2O2X(49) + SX(257) ⇔ CH3OX(44) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.63
S298 (cal/mol*K) = -22.29
G298 (kcal/mol) = 21.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(257)=CH3OX(44)+SX(137) 1.139463e+14 1.299 22.165
1111. CH2O2X(49) + SX(257) ⇔ H*(10) + SX(241) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(257)=H*(10)+SX(241) 1.139463e+14 1.299 22.165
1112. CH2O2X(49) + SX(257) ⇔ H*(10) + SX(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.4+9.8+11.1
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(124.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 120.1 to 124.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.72
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 35.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 120.1 to 124.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(257)=H*(10)+SX(147) 1.139463e+14 1.299 29.765
1113. CH2O2X(49) + SX(257) ⇔ OH*(12) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 26.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(257)=OH*(12)+SX(217) 1.139463e+14 1.299 22.165
1115. CH2O2X(49) + SX(257) ⇔ CH3OX(44) + SX(138) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-0.1+4.8+7.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(268.149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 266.2 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.62
S298 (cal/mol*K) = -22.72
G298 (kcal/mol) = 70.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 266.2 to 268.1 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(257)=CH3OX(44)+SX(138) 1.139463e+14 1.299 64.089
1117. CH2O2X(49) + SX(257) ⇔ H*(10) + SX(242) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.33
S298 (cal/mol*K) = -19.62
G298 (kcal/mol) = 19.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(257)=H*(10)+SX(242) 1.139463e+14 1.299 22.165
1118. CH2O2X(49) + SX(257) ⇔ H*(10) + SX(148) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-1.7+3.8+6.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(299.43,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 295.7 to 299.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.68
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 78.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 295.7 to 299.4 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(257)=H*(10)+SX(148) 1.139463e+14 1.299 71.566
1119. X(1) + CH2OX(167) ⇔ OH*(12) + CHX(405) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.4+17.4+17.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(60.6275,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.49
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 15.37
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX(167), CHX(405); CH2OX(167), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX(167)=OH*(12)+CHX(405) 1.460000e+24 -0.213 14.490
1121. HO2X(170) + CHX(405) ⇔ O*(11) + CH2OX(167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.58
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -63.58
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), CH2OX(167); CHX(405), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+CHX(405)=O*(11)+CH2OX(167) 4.400000e+22 0.101 10.134
1125. CHX(405) + COOH*(18) ⇔ CO*(14) + CH2OX(167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -12.36
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH2OX(167); CHX(405), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHX(405)+COOH*(18)=CO*(14)+CH2OX(167) 4.400000e+22 0.101 10.134
1127. CO2*(15) + CH2OX(167) ⇔ CHX(405) + CHO3X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.0+13.5+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(87.4256,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 86.7 to 87.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.73
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 23.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 86.7 to 87.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX(167)=CHX(405)+CHO3X(84) 3.628000e+20 0.000 20.895
1129. CO2*(15) + CH2OX(167) ⇔ CHX(405) + CHO3X(85) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-1.0+4.9+7.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(335.474,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 80.18
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = 82.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX(167)=CHX(405)+CHO3X(85) 3.628000e+20 0.000 80.180
1131. X(1) + SX(406) ⇔ HCO*(16) + CH2OX(167) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.2+15.7+16.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(82.3088,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 80.1 to 82.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.13
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 18.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), HCO*(16); SX(406), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 80.1 to 82.3 kJ/mol to match endothermicity of reaction. X(1)+SX(406)=HCO*(16)+CH2OX(167) 7.359755e+22 -0.106 19.672
1132. HCOO*(17) + CH2OX(167) ⇔ O*(11) + SX(406) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -35.26
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(406); CH2OX(167), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+CH2OX(167)=O*(11)+SX(406) 1.390000e+21 0.101 4.541
1133. X(1) + SX(140) ⇔ HCOO*(17) + CH2OX(167) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.9+14.4+15.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(146.06,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 34.91
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = 36.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(140), HCOO*(17); SX(140), CH2OX(167); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(140)=HCOO*(17)+CH2OX(167) 1.460000e+24 -0.213 34.909
1134. X(1) + SX(407) ⇔ COOH*(18) + CH2OX(167) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.6+13.3+14.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(151.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 151.2 to 151.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.13
S298 (cal/mol*K) = 4.84
G298 (kcal/mol) = 34.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(407), COOH*(18); SX(407), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 151.2 to 151.4 kJ/mol to match endothermicity of reaction. X(1)+SX(407)=COOH*(18)+CH2OX(167) 7.359755e+22 -0.106 36.178
1136. CH2O*(19) + CH2OX(167) ⇔ H*(10) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -18.16
G298 (kcal/mol) = -19.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+CH2OX(167)=H*(10)+SX(406) 2.073936e+17 0.937 29.088
1137. CH2O*(19) + CH2OX(167) ⇔ CHX(405) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.0+13.4+14.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(82.3428,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 19.68
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = 23.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(167)=CHX(405)+CH3O2*(21) 1.814000e+20 0.000 19.680
1139. CH2O*(19) + CH2OX(167) ⇔ CHX(405) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.2+1.1+6.1+8.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(291.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 69.57
S298 (cal/mol*K) = -14.96
G298 (kcal/mol) = 74.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(167)=CHX(405)+CH3O2X(46) 1.814000e+20 0.000 69.572
1142. X(1) + SX(154) ⇔ CH2OX(167) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+15.9+17.0+17.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(70.1354,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 67.6 to 70.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.15
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = 19.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(154), CH3O*(20); SX(154), CH2OX(167); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 67.6 to 70.1 kJ/mol to match endothermicity of reaction. X(1)+SX(154)=CH2OX(167)+CH3O*(20) 1.460000e+24 -0.213 16.763
1143. CH2OX(167) + CH3O2*(21) ⇔ O*(11) + SX(409) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.24
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -33.06
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(409); CH2OX(167), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+CH3O2*(21)=O*(11)+SX(409) 1.390000e+21 0.101 4.541
1144. X(1) + SX(217) ⇔ CH2OX(167) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+13.2+15.3+16.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(120.704,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 28.85
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = 30.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(217), CH3O2*(21); SX(217), CH2OX(167); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(217)=CH2OX(167)+CH3O2*(21) 1.460000e+24 -0.213 28.849
1149. CH2OX(167) + CH3OH*(22) ⇔ H*(10) + SX(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.54
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -9.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(167)+CH3OH*(22)=H*(10)+SX(409) 3.110904e+17 0.937 29.088
1150. CH2OX(167) + CH3OH*(22) ⇔ H*(10) + SX(154) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -2.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+CH3OH*(22)=H*(10)+SX(154) 1.036968e+17 0.937 29.088
1152. CH2OX(167) + CH2O2X(49) ⇔ OH*(12) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.24
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -5.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(167)+CH2O2X(49)=OH*(12)+SX(406) 1.036968e+17 0.937 29.088
1156. CH2OX(167) + CH2O2X(49) ⇔ H*(10) + SX(407) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.67
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -26.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+CH2O2X(49)=H*(10)+SX(407) 1.036968e+17 0.937 29.088
1157. CH2OX(167) + CH2O2X(49) ⇔ H*(10) + SX(140) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = 6.19
G298 (kcal/mol) = -8.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+CH2O2X(49)=H*(10)+SX(140) 1.036968e+17 0.937 29.088
1158. CH2OX(167) + CH2O2X(49) ⇔ CHX(405) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.6+12.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(135.172,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 32.31
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 30.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(167)+CH2O2X(49)=CHX(405)+SX(137) 1.814000e+20 0.000 32.307
1160. CH2OX(167) + CH2O2X(49) ⇔ CHX(405) + SX(138) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-1.5+4.4+7.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(340.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 81.29
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = 79.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(167)+CH2O2X(49)=CHX(405)+SX(138) 1.814000e+20 0.000 81.294
1162. CH2X(54) + CH3O2X(47) ⇔ CH2OX(167) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.27
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -15.77
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CH3OX(44); CH2X(54), CH2OX(167); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+CH3O2X(47)=CH2OX(167)+CH3OX(44) 2.780000e+21 0.101 4.541
1163. X(1) + SX(409) ⇔ CH2OX(167) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.8+16.7+17.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(52.8318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 48.7 to 52.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.63
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 12.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(409), CH3OX(44); SX(409), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 48.7 to 52.8 kJ/mol to match endothermicity of reaction. X(1)+SX(409)=CH2OX(167)+CH3OX(44) 7.359755e+22 -0.106 12.627
1164. CH2OX(167) + CH3X(50) ⇔ CH2X(54) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -4.62
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(50), CH3OX(44); CH2OX(167), CH2X(54); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH2OX(167)+CH3X(50)=CH2X(54)+CH3OX(44) 6.423238e+21 0.051 2.271
1168. CH2OX(167) + CH3O2X(47) ⇔ SX(168) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -12.99
G298 (kcal/mol) = -4.90
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CH3OX(44); CH2OX(167), SX(168); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+CH3O2X(47)=SX(168)+CH3OX(44) 2.141079e+21 0.051 2.271
1169. X(1) + SX(410) ⇔ CH2OX(167) + CH3O2X(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+12.3+14.4+15.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(119.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 28.63
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 28.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(410), CH3O2X(47); SX(410), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(410)=CH2OX(167)+CH3O2X(47) 7.359755e+22 -0.106 28.632
1170. CH2OX(167) + SX(257) ⇔ OH*(12) + SX(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.82
S298 (cal/mol*K) = -27.70
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(257)=OH*(12)+SX(409) 2.073936e+17 0.937 29.088
1174. CH2OX(167) + SX(257) ⇔ H*(10) + SX(410) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.89
S298 (cal/mol*K) = -22.90
G298 (kcal/mol) = -18.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(257)=H*(10)+SX(410) 2.073936e+17 0.937 29.088
1175. CH2OX(167) + SX(257) ⇔ H*(10) + SX(217) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.85
S298 (cal/mol*K) = -20.94
G298 (kcal/mol) = -5.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(257)=H*(10)+SX(217) 2.073936e+17 0.937 29.088
1176. CH2OX(167) + CH2OX(167) ⇔ CHX(405) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.70
S298 (cal/mol*K) = 8.37
G298 (kcal/mol) = -8.19
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(167), CH3O2X(47); CH2OX(167), CHX(405); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(167)+CH2OX(167)=CHX(405)+CH3O2X(47) 1.390000e+21 0.101 4.541
1178. X(1) + CHOX(166) ⇔ OH*(12) + CX(411) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+10.2+13.3+14.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(178.038,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 42.55
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = 42.45
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX(166), CX(411); CHOX(166), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX(166)=OH*(12)+CX(411) 1.460000e+24 -0.213 42.552
1179. HO2X(170) + CX(411) ⇔ O*(11) + CHOX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.65
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -90.66
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), CHOX(166); CX(411), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+CX(411)=O*(11)+CHOX(166) 2.430000e+21 -0.312 28.418
1180. X(1) + SX(168) ⇔ OH*(12) + CHOX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.06
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = 2.08
! Template reaction: Surface_Dissociation ! Flux pairs: SX(168), OH*(12); SX(168), CHOX(166); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(168)=OH*(12)+CHOX(166) 2.920000e+24 -0.213 12.978
1182. H2O*(13) + CHOX(166) ⇔ H*(10) + SX(168) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.57
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 20.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX(166)=H*(10)+SX(168) 2.073936e+17 0.937 29.088
1183. CX(411) + COOH*(18) ⇔ CO*(14) + CHOX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.39
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -39.45
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CHOX(166); CX(411), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CX(411)+COOH*(18)=CO*(14)+CHOX(166) 2.430000e+21 -0.312 28.418
1184. CO2*(15) + CHOX(166) ⇔ CX(411) + CHO3X(84) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.8+9.4+11.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(205.978,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 204.1 to 206.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.79
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 50.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 204.1 to 206.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX(166)=CX(411)+CHO3X(84) 3.628000e+20 0.000 49.230
1185. CO2*(15) + CHOX(166) ⇔ CX(411) + CHO3X(85) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-7.1+0.8+4.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(452.884,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 108.24
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 109.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX(166)=CX(411)+CHO3X(85) 3.628000e+20 0.000 108.242
1186. X(1) + SX(412) ⇔ HCO*(16) + CHOX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.22
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -27.03
! Template reaction: Surface_Dissociation ! Flux pairs: SX(412), HCO*(16); SX(412), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(412)=HCO*(16)+CHOX(166) 7.359755e+22 -0.106 6.489
1187. O*(11) + SX(412) ⇔ CHOX(166) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.01
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -9.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), HCOO*(17); O*(11), CHOX(166); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(412)=CHOX(166)+HCOO*(17) 3.298000e+21 0.000 0.000
1188. X(1) + SX(198) ⇔ CHOX(166) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+15.9+17.0+17.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(70.2031,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 16.78
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(198), HCOO*(17); SX(198), CHOX(166); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(198)=CHOX(166)+HCOO*(17) 1.460000e+24 -0.213 16.779
1189. CO*(14) + SX(168) ⇔ CHOX(166) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.89
S298 (cal/mol*K) = 9.45
G298 (kcal/mol) = -0.93
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), COOH*(18); CO*(14), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(168)=CHOX(166)+COOH*(18) 2.780000e+21 0.101 4.541
1190. X(1) + SX(413) ⇔ CHOX(166) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.23
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -20.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(413), COOH*(18); SX(413), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(413)=CHOX(166)+COOH*(18) 7.359755e+22 -0.106 6.489
1192. CHOX(166) + CH2O*(19) ⇔ H*(10) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.76
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = 26.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH2O*(19)=H*(10)+SX(412) 2.073936e+17 0.937 29.088
1193. CHOX(166) + CH2O*(19) ⇔ CX(411) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+5.8+9.3+11.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(199.754,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.74
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = 50.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(166)+CH2O*(19)=CX(411)+CH3O2*(21) 1.814000e+20 0.000 47.742
1194. CHOX(166) + CH2O*(19) ⇔ CX(411) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-5.1+2.0+5.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(408.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 97.63
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = 101.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(166)+CH2O*(19)=CX(411)+CH3O2X(46) 1.814000e+20 0.000 97.634
1195. O*(11) + SX(414) ⇔ CHOX(166) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.32
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -19.61
! Template reaction: Surface_Abstraction ! Flux pairs: SX(414), CH3O*(20); O*(11), CHOX(166); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(414)=CHOX(166)+CH3O*(20) 3.298000e+21 0.000 0.000
1196. X(1) + SX(232) ⇔ CHOX(166) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.86
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -1.57
! Template reaction: Surface_Dissociation ! Flux pairs: SX(232), CH3O*(20); SX(232), CHOX(166); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(232)=CHOX(166)+CH3O*(20) 1.460000e+24 -0.213 12.978
1197. O*(11) + SX(415) ⇔ CHOX(166) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.16
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -14.43
! Template reaction: Surface_Abstraction ! Flux pairs: SX(415), CH3O2*(21); O*(11), CHOX(166); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(415)=CHOX(166)+CH3O2*(21) 3.298000e+21 0.000 0.000
1198. X(1) + SX(222) ⇔ CHOX(166) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 10.72
S298 (cal/mol*K) = 7.38
G298 (kcal/mol) = 8.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(222), CH3O2*(21); SX(222), CHOX(166); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(222)=CHOX(166)+CH3O2*(21) 1.460000e+24 -0.213 12.978
1199. CHOX(166) + CH3OH*(22) ⇔ OH*(12) + SX(414) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.0+10.9+12.4
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(156.967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.52
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 38.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(166)+CH3OH*(22)=OH*(12)+SX(414) 1.466465e+17 1.013 37.516
1201. CHOX(166) + CH3OH*(22) ⇔ SX(168) + CH3X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = 17.69
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHOX(166)+CH3OH*(22)=SX(168)+CH3X(50) 1.405500e+24 -0.101 22.156
1203. CHOX(166) + CH3OH*(22) ⇔ H*(10) + SX(415) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.0+11.0+12.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(158.438,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.87
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = 38.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH3OH*(22)=H*(10)+SX(415) 3.110904e+17 0.937 37.868
1204. CHOX(166) + CH3OH*(22) ⇔ H*(10) + SX(232) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.64
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = 18.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH3OH*(22)=H*(10)+SX(232) 1.036968e+17 0.937 29.088
1206. CHOX(166) + CH2O2X(49) ⇔ OH*(12) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.8+10.3+12.0
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(187.22,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 43.11
S298 (cal/mol*K) = 9.89
G298 (kcal/mol) = 40.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH2O2X(49)=OH*(12)+SX(412) 2.073853e+17 1.089 44.747
1208. CHOX(166) + CH2O2X(49) ⇔ HCO*(16) + SX(168) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.84
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = 11.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHOX(166)+CH2O2X(49)=HCO*(16)+SX(168) 1.405500e+24 -0.101 22.156
1210. CHOX(166) + CH2O2X(49) ⇔ H*(10) + SX(413) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.70
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 28.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH2O2X(49)=H*(10)+SX(413) 1.036968e+17 0.937 29.088
1211. CHOX(166) + CH2O2X(49) ⇔ H*(10) + SX(198) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.91
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = 13.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH2O2X(49)=H*(10)+SX(198) 1.036968e+17 0.937 29.088
1212. CHOX(166) + CH2O2X(49) ⇔ CX(411) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+3.1+7.5+9.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(252.583,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.37
S298 (cal/mol*K) = 9.25
G298 (kcal/mol) = 57.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(166)+CH2O2X(49)=CX(411)+SX(137) 1.814000e+20 0.000 60.369
1213. CHOX(166) + CH2O2X(49) ⇔ CX(411) + SX(138) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.5-7.6+0.3+4.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(457.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 109.36
S298 (cal/mol*K) = 8.81
G298 (kcal/mol) = 106.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(166)+CH2O2X(49)=CX(411)+SX(138) 1.814000e+20 0.000 109.356
1214. CH2X(54) + SX(168) ⇔ CHOX(166) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.40
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -37.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), CH3OX(44); CH2X(54), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+SX(168)=CHOX(166)+CH3OX(44) 2.780000e+21 0.101 4.541
1215. X(1) + SX(415) ⇔ CHOX(166) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.77
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -34.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(415), CH3OX(44); SX(415), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(415)=CHOX(166)+CH3OX(44) 7.359755e+22 -0.106 6.489
1216. CH2X(54) + CH2OX(167) ⇔ CHOX(166) + CH3X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -21.76
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(167), CH3X(50); CH2X(54), CHOX(166); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(54)+CH2OX(167)=CHOX(166)+CH3X(50) 1.390000e+21 0.101 4.541
1217. X(1) + SX(414) ⇔ CHOX(166) + CH3X(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.45
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = -19.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(414), CH3X(50); SX(414), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(414)=CHOX(166)+CH3X(50) 7.359755e+22 -0.106 6.489
1219. CHOX(166) + CH4X(236) ⇔ H*(10) + SX(414) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.1+11.1+12.6
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(159.021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 38.01
S298 (cal/mol*K) = -21.29
G298 (kcal/mol) = 44.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX(166)+CH4X(236)=H*(10)+SX(414) 4.147872e+17 0.937 38.007
1220. CH2OX(167) + SX(168) ⇔ CHOX(166) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.13
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -21.48
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), CH3O2X(47); CH2OX(167), CHOX(166); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(168)=CHOX(166)+CH3O2X(47) 1.390000e+21 0.101 4.541 DUPLICATE
1221. CH2OX(167) + SX(168) ⇔ CHOX(166) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.13
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -21.48
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(167), CH3O2X(47); SX(168), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(168)=CHOX(166)+CH3O2X(47) 2.780000e+21 0.101 4.541 DUPLICATE
1222. X(1) + SX(416) ⇔ CHOX(166) + CH3O2X(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.85
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -22.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(416), CH3O2X(47); SX(416), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(416)=CHOX(166)+CH3O2X(47) 7.359755e+22 -0.106 6.489
1223. CHOX(166) + SX(257) ⇔ OH*(12) + SX(415) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.4+11.3+12.8
SurfaceArrhenius(A=(2.93293e+13,'m^2/(mol*s)'), n=1.0129, Ea=(154.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.58
S298 (cal/mol*K) = -21.26
G298 (kcal/mol) = 40.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(257)=OH*(12)+SX(415) 2.932930e+17 1.013 36.917
1225. CHOX(166) + SX(257) ⇔ SX(168) + CH3OX(44) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.811e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.24
S298 (cal/mol*K) = -31.12
G298 (kcal/mol) = 4.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(257)=SX(168)+CH3OX(44) 2.811000e+24 -0.101 22.156
1227. CHOX(166) + SX(257) ⇔ H*(10) + SX(416) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = -20.13
G298 (kcal/mol) = 32.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(257)=H*(10)+SX(416) 2.073936e+17 0.937 29.088
1228. CHOX(166) + SX(257) ⇔ H*(10) + SX(222) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.28
S298 (cal/mol*K) = -32.18
G298 (kcal/mol) = 15.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(257)=H*(10)+SX(222) 2.073936e+17 0.937 29.088
1229. CX(411) + CH3O2X(47) ⇔ CHOX(166) + CH2OX(167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -18.89
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CHOX(166); CX(411), CH2OX(167); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(411)+CH3O2X(47)=CHOX(166)+CH2OX(167) 4.860000e+21 -0.312 28.418
1230. CHX(405) + SX(168) ⇔ CHOX(166) + CH2OX(167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -13.29
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), CH2OX(167); CHX(405), CHOX(166); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(405)+SX(168)=CHOX(166)+CH2OX(167) 8.800000e+22 0.101 10.134
1231. CX(411) + SX(168) ⇔ CHOX(166) + CHOX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.50
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -40.37
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), CHOX(166); CX(411), CHOX(166); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(411)+SX(168)=CHOX(166)+CHOX(166) 4.860000e+21 -0.312 28.418
1232. X(1) + C2H3O(417) ⇔ SX(186) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -29.04
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O(417), SX(186); X(1), SX(186); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H3O(417)=SX(186) 8.500e-01 0.000 0.000 STICK
1233. H*(10) + C2H2O(418) ⇔ SX(186) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -28.10
S298 (cal/mol*K) = -31.81
G298 (kcal/mol) = -18.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(186); C2H2O(418), SX(186); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H2O(418)=SX(186) 5.000e-02 0.000 17.462 STICK
1235. CO2(4) + SX(186) ⇔ SX(420) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(162.189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 159.3 to 162.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.07
S298 (cal/mol*K) = -27.99
G298 (kcal/mol) = 46.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(420); SX(186), SX(420); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 159.3 to 162.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(186)=SX(420) 1.000e-01 0.000 38.764 STICK
1236. CO2(4) + SX(186) ⇔ SX(421) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(74.3814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 23.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(421); SX(186), SX(421); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(186)=SX(421) 1.000e-01 0.000 17.778 STICK
1237. CH2O(6) + SX(186) ⇔ SX(422) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(74.0462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 29.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(422); SX(186), SX(422); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.0 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(186)=SX(422) 5.000e-02 0.000 17.697 STICK
1238. CH2O(6) + SX(186) ⇔ SX(423) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.62
S298 (cal/mol*K) = -41.82
G298 (kcal/mol) = -13.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(423); SX(186), SX(423); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(186)=SX(423) 5.000e-02 0.000 17.462 STICK
1239. HCOOH(7) + SX(186) ⇔ SX(424) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(83.5173,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 80.1 to 83.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.15
S298 (cal/mol*K) = -27.48
G298 (kcal/mol) = 27.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(424); SX(186), SX(424); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 80.1 to 83.5 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(186)=SX(424) 5.000e-02 0.000 19.961 STICK
1240. HCOOH(7) + SX(186) ⇔ SX(425) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.74
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = 2.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(425); SX(186), SX(425); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(186)=SX(425) 5.000e-02 0.000 17.462 STICK
1241. SX(186) + HCOOCH3(9) ⇔ SX(426) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(86.5271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 83.5 to 86.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = -29.47
G298 (kcal/mol) = 28.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(426); SX(186), SX(426); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 83.5 to 86.5 kJ/mol to match endothermicity of reaction. SX(186)+HCOOCH3(9)=SX(426) 5.000e-02 0.000 20.680 STICK
1242. SX(186) + HCOOCH3(9) ⇔ SX(427) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = -33.74
G298 (kcal/mol) = 4.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(427); SX(186), SX(427); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(186)+HCOOCH3(9)=SX(427) 5.000e-02 0.000 17.462 STICK
1244. H*(10) + SX(186) ⇔ X(1) + SX(414) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.9+10.9+12.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(172.785,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 41.30
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = 42.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(414); SX(186), SX(414); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+SX(186)=X(1)+SX(414) 7.620000e+20 0.000 41.297
1245. X(1) + SX(191) ⇔ O*(11) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -4.18
! Template reaction: Surface_Dissociation ! Flux pairs: SX(191), SX(186); SX(191), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(191)=O*(11)+SX(186) 8.733000e+20 0.000 10.838
1246. X(1) + X(1) + S(231) ⇔ OH*(12) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(75.8423,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 75.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.14
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 28.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(231), SX(186); S(231), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 75.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(231)=OH*(12)+SX(186) 8.000e-03 0.000 18.127 STICK
1247. OH*(12) + SX(186) ⇔ X(1) + SX(428) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1+1.4+6.5+9.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(297.041,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 294.2 to 297.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.32
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = 71.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(428); SX(186), SX(428); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 294.2 to 297.0 kJ/mol to match endothermicity of reaction. OH*(12)+SX(186)=X(1)+SX(428) 7.620000e+20 0.000 70.995
1248. X(1) + SX(429) ⇔ CO*(14) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -18.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(429), SX(186); SX(429), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(429)=CO*(14)+SX(186) 7.359755e+22 -0.106 6.489
1249. CO*(14) + SX(186) ⇔ X(1) + SX(430) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.5-9.0-0.1+4.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(508.164,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 507.4 to 508.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 121.26
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 128.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(186), SX(430); CO*(14), SX(430); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 507.4 to 508.2 kJ/mol to match endothermicity of reaction. CO*(14)+SX(186)=X(1)+SX(430) 3.799000e+21 0.000 121.454
1250. CO2*(15) + SX(186) ⇔ X(1) + SX(420) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+11.0+13.4+14.5
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(135.745,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 132.2 to 135.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.60
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = 33.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(420); CO2*(15), SX(420); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 132.2 to 135.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(186)=X(1)+SX(420) 1.243000e+22 0.000 32.444
1251. CO2*(15) + SX(186) ⇔ X(1) + SX(421) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.22
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = 10.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(421); CO2*(15), SX(421); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(186)=X(1)+SX(421) 7.849146e+22 -0.517 33.105
1252. CO2*(15) + SX(186) ⇔ CO*(14) + SX(191) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 10.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(186)=CO*(14)+SX(191) 3.628000e+20 0.000 9.685
1253. CO2*(15) + SX(186) ⇔ CO*(14) + SX(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.04
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 9.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(186)=CO*(14)+SX(52) 3.628000e+20 0.000 9.685
1254. X(1) + X(1) + S(431) ⇔ HCO*(16) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.56
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -10.04
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(431), SX(186); S(431), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(431)=HCO*(16)+SX(186) 1.600e-02 0.000 0.000 STICK
1255. HCO*(16) + SX(186) ⇔ X(1) + SX(432) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.3+11.2+12.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(164.598,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 162.9 to 164.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.92
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 40.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(186), SX(432); HCO*(16), SX(432); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 162.9 to 164.6 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(186)=X(1)+SX(432) 7.620000e+20 0.000 39.340
1256. HCO*(16) + SX(186) ⇔ X(1) + SX(433) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.3+10.5+12.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(182.92,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 181.9 to 182.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.47
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 45.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(433); SX(186), SX(433); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 181.9 to 182.9 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(186)=X(1)+SX(433) 7.620000e+20 0.000 43.719
1257. X(1) + X(1) + S(434) ⇔ HCOO*(17) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(66.2144,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.50
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = 27.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(434), SX(186); S(434), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(434)=HCOO*(17)+SX(186) 8.000e-03 0.000 15.826 STICK
1258. HCOO*(17) + SX(186) ⇔ X(1) + SX(435) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.0+11.6+12.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(151.808,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 144.8 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = 38.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(435); SX(186), SX(435); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 144.8 to 151.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(186)=X(1)+SX(435) 7.620000e+20 0.000 36.283
1259. X(1) + X(1) + S(436) ⇔ COOH*(18) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.95
S298 (cal/mol*K) = -27.01
G298 (kcal/mol) = 6.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(436), SX(186); S(436), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(436)=COOH*(18)+SX(186) 1.600e-02 0.000 0.000 STICK
1260. COOH*(18) + SX(186) ⇔ X(1) + SX(437) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 9.12
S298 (cal/mol*K) = -15.04
G298 (kcal/mol) = 13.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(186), SX(437); COOH*(18), SX(437); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(186)=X(1)+SX(437) 7.620000e+20 0.000 20.985
1261. COOH*(18) + SX(186) ⇔ X(1) + SX(438) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.9+12.3+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(132.813,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 130.0 to 132.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.07
S298 (cal/mol*K) = -12.33
G298 (kcal/mol) = 34.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(438); SX(186), SX(438); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 130.0 to 132.8 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(186)=X(1)+SX(438) 7.620000e+20 0.000 31.743
1262. CH2O*(19) + SX(186) ⇔ X(1) + SX(422) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+12.0+14.2+15.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(123.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 122.1 to 123.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = -21.90
G298 (kcal/mol) = 35.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(422); CH2O*(19), SX(422); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 122.1 to 123.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(186)=X(1)+SX(422) 3.061600e+22 0.000 29.458
1263. CH2O*(19) + SX(186) ⇔ X(1) + SX(423) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = -22.35
G298 (kcal/mol) = -6.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(423); CH2O*(19), SX(423); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(186)=X(1)+SX(423) 3.234000e+23 0.000 18.910
1264. CH2O*(19) + SX(186) ⇔ CO*(14) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.2+14.2+14.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(58.676,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.02
S298 (cal/mol*K) = -24.16
G298 (kcal/mol) = 21.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(186)=CO*(14)+SX(208) 1.814000e+20 0.000 14.024
1265. CH2O*(19) + SX(186) ⇔ CO*(14) + SX(209) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.20
S298 (cal/mol*K) = -24.18
G298 (kcal/mol) = 1.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(186)=CO*(14)+SX(209) 1.814000e+20 0.000 9.685
1266. X(1) + X(1) + S(439) ⇔ CH3O*(20) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(50.626,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 50.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = -34.66
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(439), SX(186); S(439), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 50.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(439)=CH3O*(20)+SX(186) 8.000e-03 0.000 12.100 STICK
1267. CH3O*(20) + SX(186) ⇔ X(1) + SX(440) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.5+6.6+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(295.145,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 293.8 to 295.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.21
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = 71.70
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(440); SX(186), SX(440); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 293.8 to 295.1 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(186)=X(1)+SX(440) 7.620000e+20 0.000 70.541
1268. X(1) + X(1) + S(441) ⇔ CH3O2*(21) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(100.379,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 100.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.64
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 33.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(441), SX(186); S(441), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 100.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(441)=CH3O2*(21)+SX(186) 8.000e-03 0.000 23.991 STICK
1269. CH3O2*(21) + SX(186) ⇔ X(1) + SX(442) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.391,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 241.1 to 245.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.64
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = 61.61
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(442); SX(186), SX(442); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 241.1 to 245.4 kJ/mol to match endothermicity of reaction. CH3O2*(21)+SX(186)=X(1)+SX(442) 7.620000e+20 0.000 58.650
1270. CH2O2X(49) + SX(186) ⇔ X(1) + SX(424) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+12.8+14.7+15.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(108.453,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 105.2 to 108.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.13
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = 23.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(424); CH2O2X(49), SX(424); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 105.2 to 108.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(186)=X(1)+SX(424) 3.061600e+22 0.000 25.921
1271. CH2O2X(49) + SX(186) ⇔ X(1) + SX(425) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -1.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(425); CH2O2X(49), SX(425); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+SX(186)=X(1)+SX(425) 3.234000e+23 0.000 18.910
1272. CH2O2X(49) + SX(186) ⇔ CO*(14) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.00
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = 8.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+SX(186)=CO*(14)+SX(215) 1.814000e+20 0.000 9.685
1273. CH2O2X(49) + SX(186) ⇔ CO*(14) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(42.0396,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 41.1 to 42.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.83
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 10.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 41.1 to 42.0 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(186)=CO*(14)+SX(154) 1.814000e+20 0.000 10.048
1274. X(1) + X(1) + S(443) ⇔ CH3OX(44) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.54
S298 (cal/mol*K) = -37.17
G298 (kcal/mol) = -1.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(443), SX(186); S(443), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(443)=CH3OX(44)+SX(186) 1.600e-02 0.000 0.000 STICK
1275. CH3OX(44) + SX(186) ⇔ X(1) + SX(444) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.1+9.0+11.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(225.614,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 53.92
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = 55.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(444); SX(186), SX(444); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3OX(44)+SX(186)=X(1)+SX(444) 7.620000e+20 0.000 53.923
1276. X(1) + X(1) + C3H6O(445) ⇔ CH3X(50) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(41.3249,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 41.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.63
S298 (cal/mol*K) = -30.25
G298 (kcal/mol) = 19.65
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O(445), SX(186); C3H6O(445), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 41.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H6O(445)=CH3X(50)+SX(186) 3.200e-02 0.000 9.877 STICK
1277. CH3X(50) + SX(186) ⇔ X(1) + SX(446) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.6+10.7+12.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(176.968,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 42.30
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 44.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(50), SX(446); SX(186), SX(446); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3X(50)+SX(186)=X(1)+SX(446) 7.620000e+20 0.000 42.296
1278. X(1) + X(1) + S(447) ⇔ CH3O2X(47) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(17.5744,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 17.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.84
S298 (cal/mol*K) = -29.74
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(447), SX(186); S(447), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 17.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(447)=CH3O2X(47)+SX(186) 1.600e-02 0.000 4.200 STICK
1279. CH3O2X(47) + SX(186) ⇔ X(1) + SX(448) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.6+10.7+12.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(178.042,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 174.5 to 178.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.71
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = 44.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(47), SX(448); SX(186), SX(448); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 174.5 to 178.0 kJ/mol to match endothermicity of reaction. CH3O2X(47)+SX(186)=X(1)+SX(448) 7.620000e+20 0.000 42.553
1281. X(1) + SX(449) ⇔ CH2OX(167) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+10.2+13.0+14.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(159.14,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 159.0 to 159.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.00
S298 (cal/mol*K) = 7.37
G298 (kcal/mol) = 35.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(449), SX(186); SX(449), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 159.0 to 159.1 kJ/mol to match endothermicity of reaction. X(1)+SX(449)=CH2OX(167)+SX(186) 7.359755e+22 -0.106 38.035
1282. CO*(14) + SX(414) ⇔ CHOX(166) + SX(186) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.25
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -19.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(414), SX(186); CO*(14), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(414)=CHOX(166)+SX(186) 1.390000e+21 0.101 4.541
1283. X(1) + SX(450) ⇔ CHOX(166) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.75
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -2.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(450), SX(186); SX(450), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(450)=CHOX(166)+SX(186) 7.359755e+22 -0.106 6.489
1284. X(1) + X(1) + S(451) ⇔ SX(186) + SX(186) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -28.95
G298 (kcal/mol) = 2.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(451), SX(186); S(451), SX(186); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(451)=SX(186)+SX(186) 1.600e-02 0.000 0.000 STICK
1285. SX(186) + SX(186) ⇔ X(1) + SX(452) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.8+12.2+13.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(135.619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 131.2 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.36
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = 33.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(186), SX(452); SX(186), SX(452); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 131.2 to 135.6 kJ/mol to match endothermicity of reaction. SX(186)+SX(186)=X(1)+SX(452) 7.620000e+20 0.000 32.414
1286. CH2(S)(35) + CH3OH(8) ⇔ C2H6O(234) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.73
S298 (cal/mol*K) = -35.82
G298 (kcal/mol) = -100.06
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), C2H6O(234); CH3OH(8), C2H6O(234); ! Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+CH3OH(8)=C2H6O(234) 1.310214e+12 0.189 -0.354
1287. H2O(5) + C2H4(453) ⇔ C2H6O(234) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-6.0-1.6+0.7
Arrhenius(A=(588,'cm^3/(mol*s)'), n=2.94, Ea=(222.17,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -30.64
G298 (kcal/mol) = -1.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4(453), C2H6O(234); H2O(5), C2H6O(234); ! Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training ! This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] ! family: 1,3_Insertion_ROR H2O(5)+C2H4(453)=C2H6O(234) 5.880000e+02 2.940 53.100
1288. OH(26) + C2H5(454) ⇔ C2H6O(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] family: R_Recombination""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -36.37
G298 (kcal/mol) = -83.31
! Template reaction: R_Recombination ! Flux pairs: OH(26), C2H6O(234); C2H5(454), C2H6O(234); ! Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! family: R_Recombination OH(26)+C2H5(454)=C2H6O(234) 7.700000e+13 0.000 0.000
1289. H(23) + C2H5O(455) ⇔ C2H6O(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.47
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -97.27
! Template reaction: R_Recombination ! Flux pairs: H(23), C2H6O(234); C2H5O(455), C2H6O(234); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H5O(455)=C2H6O(234) 2.805150e+12 0.315 0.000
1290. CH3(36) + CH2OH(38) ⇔ C2H6O(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -87.73
S298 (cal/mol*K) = -37.89
G298 (kcal/mol) = -76.44
! Template reaction: R_Recombination ! Flux pairs: CH2OH(38), C2H6O(234); CH3(36), C2H6O(234); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3(36)+CH2OH(38)=C2H6O(234) 1.043690e+11 0.705 0.000
1291. H(23) + C2H5O(456) ⇔ C2H6O(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -95.48
S298 (cal/mol*K) = -28.73
G298 (kcal/mol) = -86.91
! Template reaction: R_Recombination ! Flux pairs: C2H5O(456), C2H6O(234); H(23), C2H6O(234); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H5O(456)=C2H6O(234) 7.828670e+13 0.063 0.000
1292. H(23) + C2H5O(457) ⇔ C2H6O(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -102.58
S298 (cal/mol*K) = -30.06
G298 (kcal/mol) = -93.62
! Template reaction: R_Recombination ! Flux pairs: C2H5O(457), C2H6O(234); H(23), C2H6O(234); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H5O(457)=C2H6O(234) 7.828670e+13 0.063 0.000
1293. X(1) + X(1) + C2H6O(234) ⇔ OH*(12) + C2H5X(458) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(34.6431,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.25
S298 (cal/mol*K) = -38.45
G298 (kcal/mol) = 19.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(234), OH*(12); C2H6O(234), C2H5X(458); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(234)=OH*(12)+C2H5X(458) 1.600e-02 0.000 8.280 STICK
1294. X(1) + X(1) + C2H6O(234) ⇔ H*(10) + SX(208) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(123.69,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 123.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.29
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = 42.06
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(234), SX(208); C2H6O(234), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 123.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(234)=H*(10)+SX(208) 1.600e-02 0.000 29.563 STICK
1296. X(1) + X(1) + C2H6O(234) ⇔ H*(10) + SX(459) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(24.7194,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 24.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.31
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = 14.97
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(234), SX(459); C2H6O(234), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 24.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(234)=H*(10)+SX(459) 4.800e-02 0.000 5.908 STICK
1298. CO(3) + C2H6O(234) ⇔ S(461) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 7 used for CO;CsO_H Exact match found for rate rule [CO;CsO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -10.71
S298 (cal/mol*K) = -36.18
G298 (kcal/mol) = 0.07
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6O(234), S(461); CO(3), S(461); ! From training reaction 7 used for CO;CsO_H ! Exact match found for rate rule [CO;CsO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+C2H6O(234)=S(461) 1.270000e-01 3.700 53.360
1299. CO(3) + C2H6O(234) ⇔ S(462) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-11.6-5.2-2.0
Arrhenius(A=(1.532e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/CsO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 6.72
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6O(234), S(462); CO(3), S(462); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/CsO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+C2H6O(234)=S(462) 1.532000e+06 2.070 82.200
1300. CO(3) + C2H6O(234) ⇔ S(463) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC Exact match found for rate rule [CO;C_pri/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 0.42
S298 (cal/mol*K) = -30.62
G298 (kcal/mol) = 9.54
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6O(234), S(463); CO(3), S(463); ! From training reaction 4 used for CO;C_pri/NonDeC ! Exact match found for rate rule [CO;C_pri/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+C2H6O(234)=S(463) 2.742000e+05 2.530 85.500
1301. CO(3) + C2H6O(234) ⇔ S(443) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-16.2-8.0-3.8
Arrhenius(A=(538,'cm^3/(mol*s)'), n=3.29, Ea=(437.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO;Cs_Cs] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = 6.65
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6O(234), S(443); CO(3), S(443); ! Estimated using an average for rate rule [CO;Cs_Cs] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+C2H6O(234)=S(443) 5.380000e+02 3.290 104.500
1302. HCO(31) + C2H5O(455) ⇔ CO(3) + C2H6O(234) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for O_rad/NonDeC;HCO Exact match found for rate rule [O_rad/NonDeC;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -89.69
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -88.18
! Template reaction: CO_Disproportionation ! Flux pairs: C2H5O(455), C2H6O(234); HCO(31), CO(3); ! From training reaction 4 used for O_rad/NonDeC;HCO ! Exact match found for rate rule [O_rad/NonDeC;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(31)+C2H5O(455)=CO(3)+C2H6O(234) 9.030000e+13 0.000 0.000
1303. HCO(31) + C2H5O(456) ⇔ CO(3) + C2H6O(234) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/CsO;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -79.70
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -77.82
! Template reaction: CO_Disproportionation ! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/CsO;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+C2H5O(456)=CO(3)+C2H6O(234) 1.200000e+14 0.000 0.000
1304. HCO(31) + C2H5O(457) ⇔ CO(3) + C2H6O(234) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 12 used for C_rad/H2/Cs;HCO Exact match found for rate rule [C_rad/H2/Cs;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -86.81
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -84.52
! Template reaction: CO_Disproportionation ! From training reaction 12 used for C_rad/H2/Cs;HCO ! Exact match found for rate rule [C_rad/H2/Cs;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(31)+C2H5O(457)=CO(3)+C2H6O(234) 4.300000e+13 0.000 0.000
1305. CO2(4) + C2H6O(234) ⇔ S(464) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(0.424,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/CsO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.61
S298 (cal/mol*K) = -29.79
G298 (kcal/mol) = 18.49
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(464); CO2(4), S(464); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/CsO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(464) 4.240000e+05 2.130 77.000
1306. CO2(4) + C2H6O(234) ⇔ S(465) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 19.41
S298 (cal/mol*K) = -29.32
G298 (kcal/mol) = 28.15
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(465); CO2(4), S(465); ! Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(465) 6.540000e+04 2.560 76.600
1307. CO2(4) + C2H6O(234) ⇔ S(466) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(146,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO2_Od;Cs_Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = 27.57
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(466); CO2(4), S(466); ! Estimated using an average for rate rule [CO2_Od;Cs_Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(466) 1.460000e+02 3.130 118.000
1308. CO2(4) + C2H6O(234) ⇔ S(467) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(424000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/CsO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 10.77
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(467); CO2(4), S(467); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/CsO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(467) 4.240000e+05 2.130 77.000
1309. CO2(4) + C2H6O(234) ⇔ S(468) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 3 used for CO2_Cdd;C_pri/NonDeC Exact match found for rate rule [CO2_Cdd;C_pri/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 4.98
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 13.59
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(468); CO2(4), S(468); ! From training reaction 3 used for CO2_Cdd;C_pri/NonDeC ! Exact match found for rate rule [CO2_Cdd;C_pri/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(468) 6.540000e+04 2.560 76.600
1310. CO2(4) + C2H6O(234) ⇔ S(441) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-20.2-11.1-6.4
Arrhenius(A=(0.000146,'m^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;Cs_Cs] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 17.14
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6O(234), S(441); CO2(4), S(441); ! Estimated using template [CO2;Cs_Cs] for rate rule [CO2_Cdd;Cs_Cs] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H6O(234)=S(441) 1.460000e+02 3.130 118.000
1311. HOCO(34) + C2H5O(456) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/CsO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -93.49
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -90.37
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); HOCO(34), CO2(4); ! Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/CsO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+C2H5O(456)=CO2(4)+C2H6O(234) 2.350000e+12 0.000 0.000
1312. HOCO(34) + C2H5O(457) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.60
S298 (cal/mol*K) = -11.83
G298 (kcal/mol) = -97.07
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+C2H5O(457)=CO2(4)+C2H6O(234) 2.410000e+12 0.000 0.000
1313. HOCO(34) + C2H5O(455) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.48
S298 (cal/mol*K) = -9.25
G298 (kcal/mol) = -100.73
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+C2H5O(455)=CO2(4)+C2H6O(234) 2.410000e+13 0.000 0.000
1314. CHO2(33) + C2H5O(456) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(10131,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -106.93
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -103.54
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(33)+C2H5O(456)=CO2(4)+C2H6O(234) 1.013099e+10 0.490 0.912
1315. CHO2(33) + C2H5O(457) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.04
S298 (cal/mol*K) = -12.73
G298 (kcal/mol) = -110.24
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+C2H5O(457)=CO2(4)+C2H6O(234) 2.306766e+12 -0.070 1.200
1316. CHO2(33) + C2H5O(455) ⇔ CO2(4) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = -113.90
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+C2H5O(455)=CO2(4)+C2H6O(234) 2.410000e+13 0.000 0.000
1317. CH2OH(38) + C2H5O(456) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.83
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -63.67
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); CH2OH(38), CH2O(6); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+C2H5O(456)=CH2O(6)+C2H6O(234) 2.350000e+12 0.000 0.000
1318. CH2OH(38) + C2H5O(457) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -72.94
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -70.37
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H5O(457)=CH2O(6)+C2H6O(234) 2.410000e+12 0.000 0.000
1319. CH2OH(38) + C2H5O(455) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -74.03
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H5O(455)=CH2O(6)+C2H6O(234) 2.410000e+13 0.000 0.000
1320. CH3O(37) + C2H5O(456) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.8+5.8
Arrhenius(A=(6.12832e+06,'m^3/(mol*s)'), n=-0.311111, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/CsO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.53
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/CsO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H5O(456)=CH2O(6)+C2H6O(234) 6.128317e+12 -0.311 0.000
1321. CH3O(37) + C2H5O(457) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -81.64
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -80.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H5O(457)=CH2O(6)+C2H6O(234) 6.900000e+13 -0.350 0.000
1322. CH3O(37) + C2H5O(455) ⇔ CH2O(6) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.52
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -83.83
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H5O(455)=CH2O(6)+C2H6O(234) 7.230000e+13 0.000 0.000
1323. CH3O2(55) + C2H5O(456) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.79
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -84.19
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); CH3O2(55), HCOOH(7); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H5O(456)=HCOOH(7)+C2H6O(234) 4.700000e+12 0.000 0.000
1324. CH3O2(55) + C2H5O(457) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -90.90
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H5O(457)=HCOOH(7)+C2H6O(234) 4.820000e+12 0.000 0.000
1325. CH3O2(55) + C2H5O(455) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.78
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -94.55
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H5O(455)=HCOOH(7)+C2H6O(234) 4.820000e+13 0.000 0.000
1326. HOCH2O(45) + C2H5O(456) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.27
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -91.41
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H5O(456)=HCOOH(7)+C2H6O(234) 2.529580e+08 1.000 0.237
1327. HOCH2O(45) + C2H5O(457) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.37
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -98.11
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H5O(457)=HCOOH(7)+C2H6O(234) 2.900000e+12 0.000 0.000
1328. HOCH2O(45) + C2H5O(455) ⇔ HCOOH(7) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.26
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -101.77
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H5O(455)=HCOOH(7)+C2H6O(234) 4.820000e+13 0.000 0.000
1329. C2H5O(456) + C2H5O2(56) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.16
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -83.40
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); C2H5O2(56), HCOOCH3(9); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H5O(456)+C2H5O2(56)=HCOOCH3(9)+C2H6O(234) 2.350000e+12 0.000 0.000
1330. C2H5O(457) + C2H5O2(56) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -92.26
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O(457)+C2H5O2(56)=HCOOCH3(9)+C2H6O(234) 2.410000e+12 0.000 0.000
1331. C2H5O(455) + C2H5O2(56) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -95.15
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -93.76
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O(455)+C2H5O2(56)=HCOOCH3(9)+C2H6O(234) 2.410000e+13 0.000 0.000
1332. C2H5O(456) + C2H5O2(57) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.81
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -91.88
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(456)+C2H5O2(57)=HCOOCH3(9)+C2H6O(234) 2.529580e+08 1.000 0.237
1333. C2H5O(457) + C2H5O2(57) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.91
S298 (cal/mol*K) = -7.80
G298 (kcal/mol) = -98.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(457)+C2H5O2(57)=HCOOCH3(9)+C2H6O(234) 2.900000e+12 0.000 0.000
1334. C2H5O(455) + C2H5O2(57) ⇔ HCOOCH3(9) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.80
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -102.24
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(455)+C2H5O2(57)=HCOOCH3(9)+C2H6O(234) 4.820000e+13 0.000 0.000
1335. H(23) + C2H6O(234) ⇔ H2(2) + C2H5O(455) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.5+5.7+6.4
Arrhenius(A=(950,'cm^3/(mol*s)'), n=3.14, Ea=(8696,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 222 CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 1.26
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = 0.10
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); C2H6O(234), C2H5O(455); ! Matched reaction 222 CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;H_rad] ! family: H_Abstraction H(23)+C2H6O(234)=H2(2)+C2H5O(455) 9.500000e+02 3.140 8.696
1336. H(23) + C2H6O(234) ⇔ H2(2) + C2H5O(456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.5
Arrhenius(A=(8800,'cm^3/(mol*s)'), n=2.68, Ea=(2913,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 220 C2H6O + H <=> CH3CHOH_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H2/CsO;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -8.73
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -10.26
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); C2H6O(234), C2H5O(456); ! Matched reaction 220 C2H6O + H <=> CH3CHOH_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H2/CsO;H_rad] ! family: H_Abstraction H(23)+C2H6O(234)=H2(2)+C2H5O(456) 8.800000e+03 2.680 2.913
1337. H(23) + C2H6O(234) ⇔ H2(2) + C2H5O(457) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.5+5.6+6.2
Arrhenius(A=(5300,'cm^3/(mol*s)'), n=2.81, Ea=(7491,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 221 C2H6O-2 + H <=> CH2CH2OH_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H2\O;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -1.63
S298 (cal/mol*K) = 6.46
G298 (kcal/mol) = -3.55
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); C2H6O(234), C2H5O(457); ! Matched reaction 221 C2H6O-2 + H <=> CH2CH2OH_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H2\O;H_rad] ! family: H_Abstraction H(23)+C2H6O(234)=H2(2)+C2H5O(457) 5.300000e+03 2.810 7.491
1338. CH2O(259) + C2H5O(456) ⇔ HCO(31) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.8+5.0+5.1
Arrhenius(A=(77.2423,'m^3/(mol*s)'), n=0.996395, Ea=(2.13082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/CsO;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -85.18
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -82.97
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); CH2O(259), HCO(31); ! Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/CsO;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(259)+C2H5O(456)=HCO(31)+C2H6O(234) 7.724231e+07 0.996 0.509
1339. CH2O(259) + C2H5O(457) ⇔ HCO(31) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.29
S298 (cal/mol*K) = -8.76
G298 (kcal/mol) = -89.68
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(259)+C2H5O(457)=HCO(31)+C2H6O(234) 2.306766e+12 -0.070 1.200
1340. CH2O(259) + C2H5O(455) ⇔ HCO(31) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -93.33
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O(259)+C2H5O(455)=HCO(31)+C2H6O(234) 2.900000e+04 2.690 -1.600
1341. CH2O(6) + C2H5O(455) ⇔ HCO(31) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 368 used for CO_pri;O_rad/NonDeC Exact match found for rate rule [CO_pri;O_rad/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.04
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -17.02
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H5O(455), C2H6O(234); ! From training reaction 368 used for CO_pri;O_rad/NonDeC ! Exact match found for rate rule [CO_pri;O_rad/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H5O(455)=HCO(31)+C2H6O(234) 1.020000e+11 0.000 2.980
1342. CH2O(6) + C2H5O(456) ⇔ HCO(31) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.6+4.3+4.8
Arrhenius(A=(0.0238884,'m^3/(mol*s)'), n=2.09703, Ea=(19.8653,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;C_rad/H/CsO] + [CO_pri;C_sec_rad] for rate rule [CO_pri;C_rad/H/CsO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -6.66
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H5O(456), C2H6O(234); ! Estimated using average of templates [X_H;C_rad/H/CsO] + [CO_pri;C_sec_rad] for rate rule [CO_pri;C_rad/H/CsO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H5O(456)=HCO(31)+C2H6O(234) 2.388842e+04 2.097 4.748
1343. CH2O(6) + C2H5O(457) ⇔ HCO(31) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.16
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -13.36
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H5O(457), C2H6O(234); ! Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H5O(457)=HCO(31)+C2H6O(234) 5.500000e+03 2.810 5.860
1344. S(276) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -51.05
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); S(276), OCHCO(260); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(276)+C2H5O(456)=OCHCO(260)+C2H6O(234) 2.350000e+12 0.000 0.000
1345. S(276) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -59.36
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -57.76
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(276)+C2H5O(457)=OCHCO(260)+C2H6O(234) 2.410000e+12 0.000 0.000
1346. S(276) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.25
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -61.41
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(276)+C2H5O(455)=OCHCO(260)+C2H6O(234) 2.410000e+13 0.000 0.000
1347. S(277) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.7+5.8
Arrhenius(A=(20262,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.21
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -75.83
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H5O(456)=OCHCO(260)+C2H6O(234) 2.026198e+10 0.490 0.912
1348. S(277) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(4.61353e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -82.54
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H5O(457)=OCHCO(260)+C2H6O(234) 4.613532e+12 -0.070 1.200
1349. S(277) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.20
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -86.19
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H5O(455)=OCHCO(260)+C2H6O(234) 4.820000e+13 0.000 0.000
1350. S(278) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.8+5.0+5.1
Arrhenius(A=(77.2423,'m^3/(mol*s)'), n=0.996395, Ea=(2.13082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/CsO;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -80.18
S298 (cal/mol*K) = -11.44
G298 (kcal/mol) = -76.77
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_Rrad_birad] for rate rule [C_rad/H/CsO;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation S(278)+C2H5O(456)=OCHCO(260)+C2H6O(234) 7.724231e+07 0.996 0.509
1351. S(278) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.28
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -83.48
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation S(278)+C2H5O(457)=OCHCO(260)+C2H6O(234) 2.306766e+12 -0.070 1.200
1352. S(278) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -90.17
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -87.13
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation S(278)+C2H5O(455)=OCHCO(260)+C2H6O(234) 2.900000e+04 2.690 -1.600
1353. S(193) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.9+5.0+5.6
Arrhenius(A=(258703,'m^3/(mol*s)'), n=0.53125, Ea=(60.0723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.34
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = -18.11
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H5O(455), C2H6O(234); ! Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H5O(455)=OCHCO(260)+C2H6O(234) 2.587033e+11 0.531 14.358
1354. S(193) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.2+4.5+5.3
Arrhenius(A=(3.88e-10,'m^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/CsO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -7.75
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H5O(456), C2H6O(234); ! Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/CsO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H5O(456)=OCHCO(260)+C2H6O(234) 3.880000e-04 4.680 6.310
1355. S(193) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/Cs] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.46
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -14.45
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H5O(457), C2H6O(234); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/Cs] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H5O(457)=OCHCO(260)+C2H6O(234) 7.600000e+11 0.000 7.210
1356. OCHCO(260) + C2H6O(234) ⇔ S(469) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCs] for rate rule [Cd_Cdd;H_OCpri] Euclidian distance = 1.4142135623730951 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.70
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = 0.42
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H6O(234), S(469); OCHCO(260), S(469); ! Estimated using template [doublebond;H_OCs] for rate rule [Cd_Cdd;H_OCpri] ! Euclidian distance = 1.4142135623730951 ! family: 1,3_Insertion_ROR OCHCO(260)+C2H6O(234)=S(469) 4.788464e+01 2.927 44.267
1357. OCHCO(260) + C2H6O(234) ⇔ S(470) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;Cs_OH] for rate rule [Cd_Cdd;C_pri_OH] Euclidian distance = 1.4142135623730951 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -23.76
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = -13.29
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H6O(234), S(470); OCHCO(260), S(470); ! Estimated using template [doublebond;Cs_OH] for rate rule [Cd_Cdd;C_pri_OH] ! Euclidian distance = 1.4142135623730951 ! family: 1,3_Insertion_ROR OCHCO(260)+C2H6O(234)=S(470) 1.790000e-05 3.970 78.700
1358. OCHCO(260) + C2H6O(234) ⇔ S(471) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCs] for rate rule [Cdd_Cd;H_OCpri] Euclidian distance = 1.4142135623730951 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = -32.86
G298 (kcal/mol) = 12.25
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H6O(234), S(471); OCHCO(260), S(471); ! Estimated using template [doublebond;H_OCs] for rate rule [Cdd_Cd;H_OCpri] ! Euclidian distance = 1.4142135623730951 ! family: 1,3_Insertion_ROR OCHCO(260)+C2H6O(234)=S(471) 4.788464e+01 2.927 44.267
1359. OCHCO(260) + C2H6O(234) ⇔ S(472) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;Cs_OH] for rate rule [Cdd_Cd;C_pri_OH] Euclidian distance = 1.4142135623730951 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -12.50
S298 (cal/mol*K) = -31.50
G298 (kcal/mol) = -3.12
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H6O(234), S(472); OCHCO(260), S(472); ! Estimated using template [doublebond;Cs_OH] for rate rule [Cdd_Cd;C_pri_OH] ! Euclidian distance = 1.4142135623730951 ! family: 1,3_Insertion_ROR OCHCO(260)+C2H6O(234)=S(472) 1.790000e-05 3.970 78.700
1360. S(279) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.7+6.1+6.3
Arrhenius(A=(9.16e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cdpri_Rrad] for rate rule [C_rad/H/CsO;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.45
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -55.11
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cdpri_Rrad] for rate rule [C_rad/H/CsO;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H5O(456)=OCHCO(260)+C2H6O(234) 9.160000e+12 0.000 6.000
1361. S(279) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.0+5.4+5.6
Arrhenius(A=(1.928e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -63.55
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -61.82
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H5O(457)=OCHCO(260)+C2H6O(234) 1.928000e+12 0.000 6.000
1362. S(279) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.43
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -65.47
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H5O(455)=OCHCO(260)+C2H6O(234) 4.820000e+13 0.000 0.000
1363. S(280) + C2H5O(455) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -32.11
S298 (cal/mol*K) = 0.54
G298 (kcal/mol) = -32.27
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H5O(455), C2H6O(234); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(280)+C2H5O(455)=OCHCO(260)+C2H6O(234) 1.200000e+06 2.000 -0.250
1364. S(280) + C2H5O(456) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.8+5.2
Arrhenius(A=(3.10818e-06,'m^3/(mol*s)'), n=3.3025, Ea=(6.2215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/CsO] for rate rule [O/H/OneDeC;C_rad/H/CsO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.12
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.91
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H5O(456), C2H6O(234); ! Estimated using template [O_sec;C_rad/H/CsO] for rate rule [O/H/OneDeC;C_rad/H/CsO] ! Euclidian distance = 2.0 ! family: H_Abstraction S(280)+C2H5O(456)=OCHCO(260)+C2H6O(234) 3.108179e+00 3.303 1.487
1365. S(280) + C2H5O(457) ⇔ OCHCO(260) + C2H6O(234) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.22
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -28.62
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H5O(457), C2H6O(234); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] ! Euclidian distance = 1.0 ! family: H_Abstraction S(280)+C2H5O(457)=OCHCO(260)+C2H6O(234) 6.500000e-03 4.245 7.200
1366. X(1) + C2H5O(456) ⇔ SX(408) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.61
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -32.36
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H5O(456), SX(408); X(1), SX(408); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H5O(456)=SX(408) 8.500e-01 0.000 0.000 STICK
1368. H*(10) + C2H4O(473) ⇔ SX(408) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.28
S298 (cal/mol*K) = -36.22
G298 (kcal/mol) = -14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(408); C2H4O(473), SX(408); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H4O(473)=SX(408) 5.000e-02 0.000 17.462 STICK
1369. SX(408) ⇔ SX(208) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+4.6+7.1+8.3
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(142.461,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 34.05
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = 34.27
! Template reaction: Surface_Migration ! Flux pairs: SX(408), SX(208); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(408)=SX(208) 1.112889e+12 0.000 34.049
1370. SX(408) ⇔ SX(459) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.4+10.9
SurfaceArrhenius(A=(3.33867e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = 10.07
S298 (cal/mol*K) = 9.70
G298 (kcal/mol) = 7.18
! Template reaction: Surface_Migration ! Flux pairs: SX(408), SX(459); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration SX(408)=SX(459) 3.338668e+12 0.000 14.465
1371. X(1) + SX(408) ⇔ OH*(12) + C2H4X(474) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+12.8+15.0+16.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(128.859,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 127.4 to 128.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.44
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 32.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(408), C2H4X(474); SX(408), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 127.4 to 128.9 kJ/mol to match endothermicity of reaction. X(1)+SX(408)=OH*(12)+C2H4X(474) 1.460000e+24 -0.213 30.798
1373. X(1) + SX(408) ⇔ H*(10) + SX(414) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+6.4+10.1+12.0
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(214.385,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 214.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.61
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = 51.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(408), SX(414); SX(408), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 214.4 kJ/mol to match endothermicity of reaction. X(1)+SX(408)=H*(10)+SX(414) 3.710000e+21 0.000 51.239
1374. CO2(4) + SX(408) ⇔ SX(475) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(98.4442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 93.1 to 98.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.24
S298 (cal/mol*K) = -23.61
G298 (kcal/mol) = 29.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(475); SX(408), SX(475); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 93.1 to 98.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(408)=SX(475) 1.000e-01 0.000 23.529 STICK
1375. CO2(4) + SX(408) ⇔ SX(476) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.34
S298 (cal/mol*K) = -23.76
G298 (kcal/mol) = 23.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(476); SX(408), SX(476); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(408)=SX(476) 1.000e-01 0.000 17.484 STICK
1376. CH2O(6) + SX(408) ⇔ SX(477) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.80
S298 (cal/mol*K) = -32.85
G298 (kcal/mol) = 23.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(477); SX(408), SX(477); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(408)=SX(477) 5.000e-02 0.000 17.462 STICK
1377. CH2O(6) + SX(408) ⇔ SX(478) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.26
S298 (cal/mol*K) = -33.82
G298 (kcal/mol) = -5.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(478); SX(408), SX(478); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(408)=SX(478) 5.000e-02 0.000 17.462 STICK
1378. HCOOH(7) + SX(408) ⇔ SX(479) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.35
S298 (cal/mol*K) = -23.18
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(479); SX(408), SX(479); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(408)=SX(479) 5.000e-02 0.000 17.462 STICK
1379. HCOOH(7) + SX(408) ⇔ SX(480) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.11
S298 (cal/mol*K) = -24.71
G298 (kcal/mol) = 14.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(480); SX(408), SX(480); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(408)=SX(480) 5.000e-02 0.000 17.462 STICK
1380. HCOOCH3(9) + SX(408) ⇔ SX(481) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(74.1924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.16
S298 (cal/mol*K) = -25.17
G298 (kcal/mol) = 24.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(481); SX(408), SX(481); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.2 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(408)=SX(481) 5.000e-02 0.000 17.732 STICK
1381. HCOOCH3(9) + SX(408) ⇔ SX(482) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.92
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = 15.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(482); SX(408), SX(482); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(408)=SX(482) 5.000e-02 0.000 17.462 STICK
1382. HO2X(170) + C2H4X(474) ⇔ O*(11) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -80.42
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(170), SX(408); C2H4X(474), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(170)+C2H4X(474)=O*(11)+SX(408) 1.390000e+21 0.101 4.541
1383. O*(11) + SX(408) ⇔ OH*(12) + SX(414) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.6+9.6+11.6
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(227.646,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 227.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.03
S298 (cal/mol*K) = 3.75
G298 (kcal/mol) = 53.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(408), OH*(12); O*(11), SX(414); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 227.6 kJ/mol to match endothermicity of reaction. O*(11)+SX(408)=OH*(12)+SX(414) 3.298000e+21 0.000 54.409
1384. X(1) + SX(215) ⇔ O*(11) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -9.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(215), SX(408); SX(215), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(215)=O*(11)+SX(408) 8.733000e+20 0.000 10.838
1385. X(1) + X(1) + S(255) ⇔ OH*(12) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(21.0915,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 21.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 17.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(255), SX(408); S(255), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 21.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(255)=OH*(12)+SX(408) 1.600e-02 0.000 5.041 STICK
1386. COOH*(18) + C2H4X(474) ⇔ CO*(14) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.28
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -29.20
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(408); C2H4X(474), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+C2H4X(474)=CO*(14)+SX(408) 1.390000e+21 0.101 4.541
1387. HCO*(16) + SX(414) ⇔ CO*(14) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.87
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -54.11
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(408); SX(414), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(414)=CO*(14)+SX(408) 2.141079e+21 0.051 2.271
1388. X(1) + SX(483) ⇔ CO*(14) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.15
S298 (cal/mol*K) = -12.11
G298 (kcal/mol) = -10.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(483), SX(408); SX(483), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(483)=CO*(14)+SX(408) 7.359755e+22 -0.106 6.489
1389. CO*(14) + SX(408) ⇔ X(1) + SX(484) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.6-1.5+4.9+8.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(365.476,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 87.35
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = 91.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(408), SX(484); CO*(14), SX(484); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(408)=X(1)+SX(484) 3.799000e+21 0.000 87.351
1390. CO2*(15) + SX(408) ⇔ X(1) + SX(475) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = 16.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(475); CO2*(15), SX(475); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(408)=X(1)+SX(475) 1.243000e+22 0.000 20.063
1391. CO2*(15) + SX(408) ⇔ X(1) + SX(476) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.87
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = 10.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(476); CO2*(15), SX(476); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(408)=X(1)+SX(476) 7.849146e+22 -0.517 33.105
1392. CO2*(15) + SX(408) ⇔ CHO3X(84) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.3+11.1+12.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(157.602,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 153.5 to 157.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.68
S298 (cal/mol*K) = -11.74
G298 (kcal/mol) = 40.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 153.5 to 157.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(408)=CHO3X(84)+C2H4X(474) 3.628000e+20 0.000 37.668
1393. CO2*(15) + SX(408) ⇔ CH2OX(167) + SX(191) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.9+10.8+12.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(166.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 161.9 to 166.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.69
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = 40.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 161.9 to 166.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(408)=CH2OX(167)+SX(191) 3.628000e+20 0.000 39.805
1394. CO2*(15) + SX(408) ⇔ HCOO*(17) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8-0.1+5.4+8.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(319.49,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.36
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 77.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(408)=HCOO*(17)+SX(414) 3.628000e+20 0.000 76.360
1395. CO2*(15) + SX(408) ⇔ CHO3X(85) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-4.5+2.5+6.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(404.056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 402.2 to 404.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.13
S298 (cal/mol*K) = -9.74
G298 (kcal/mol) = 99.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 402.2 to 404.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(408)=CHO3X(85)+C2H4X(474) 3.628000e+20 0.000 96.572
1396. CO2*(15) + SX(408) ⇔ CH2OX(167) + SX(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.7+10.7+12.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(169.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 163.9 to 169.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.18
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = 40.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 163.9 to 169.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(408)=CH2OX(167)+SX(52) 3.628000e+20 0.000 40.425
1397. CO2*(15) + SX(408) ⇔ COOH*(18) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.3+8.4+10.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(234.89,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = 56.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(408)=COOH*(18)+SX(414) 3.628000e+20 0.000 56.140
1398. X(1) + X(1) + S(462) ⇔ HCO*(16) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.20
S298 (cal/mol*K) = -39.43
G298 (kcal/mol) = -2.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(462), SX(408); S(462), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(462)=HCO*(16)+SX(408) 1.600e-02 0.000 0.000 STICK
1399. HCO*(16) + SX(408) ⇔ X(1) + SX(485) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+5.3+9.2+11.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(220.791,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.77
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = 52.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(408), SX(485); HCO*(16), SX(485); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(408)=X(1)+SX(485) 7.620000e+20 0.000 52.770
1400. X(1) + X(1) + S(464) ⇔ HCOO*(17) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(67.4418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 67.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.85
S298 (cal/mol*K) = -33.81
G298 (kcal/mol) = 27.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(464), SX(408); S(464), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 67.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(464)=HCOO*(17)+SX(408) 8.000e-03 0.000 16.119 STICK
1401. X(1) + X(1) + S(467) ⇔ COOH*(18) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(15.4522,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 15.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.13
S298 (cal/mol*K) = -34.30
G298 (kcal/mol) = 15.35
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(467), SX(408); S(467), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 15.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(467)=COOH*(18)+SX(408) 1.600e-02 0.000 3.693 STICK
1402. COOH*(18) + SX(408) ⇔ X(1) + SX(486) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.6+13.4+14.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(100.399,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 96.1 to 100.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.97
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = 25.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(408), SX(486); COOH*(18), SX(486); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 96.1 to 100.4 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(408)=X(1)+SX(486) 7.620000e+20 0.000 23.996
1403. CH2O*(19) + SX(408) ⇔ X(1) + SX(477) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.7+14.7+15.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(110.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 110.0 to 110.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.28
S298 (cal/mol*K) = -13.39
G298 (kcal/mol) = 30.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(477); CH2O*(19), SX(477); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 110.0 to 110.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(408)=X(1)+SX(477) 3.061600e+22 0.000 26.305
1404. CH2O*(19) + SX(408) ⇔ X(1) + SX(478) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -2.77
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = 1.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(478); CH2O*(19), SX(478); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(408)=X(1)+SX(478) 3.234000e+23 0.000 18.910
1405. CH2O*(19) + SX(408) ⇔ CH3O2*(21) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+8.4+11.0+12.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(150.137,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 149.1 to 150.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.63
S298 (cal/mol*K) = -16.87
G298 (kcal/mol) = 40.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 149.1 to 150.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(408)=CH3O2*(21)+C2H4X(474) 1.814000e+20 0.000 35.884
1406. CH2O*(19) + SX(408) ⇔ CH2OX(167) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+6.2+9.5+11.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(193.171,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.17
S298 (cal/mol*K) = -19.41
G298 (kcal/mol) = 51.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(408)=CH2OX(167)+SX(208) 1.814000e+20 0.000 46.169
1407. CH2O*(19) + SX(408) ⇔ CH3O*(20) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+5.3+8.9+10.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(210.422,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.29
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 55.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(408)=CH3O*(20)+SX(414) 1.814000e+20 0.000 50.292
1408. CH2O*(19) + SX(408) ⇔ CH3O2X(46) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.3-2.5+3.7+6.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(359.605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 357.8 to 359.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.53
S298 (cal/mol*K) = -17.92
G298 (kcal/mol) = 90.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 357.8 to 359.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(408)=CH3O2X(46)+C2H4X(474) 1.814000e+20 0.000 85.948
1409. CH2O*(19) + SX(408) ⇔ CH2OX(167) + SX(209) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.5+12.5+13.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(109.304,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.5 to 109.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.94
S298 (cal/mol*K) = -19.43
G298 (kcal/mol) = 31.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.5 to 109.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(408)=CH2OX(167)+SX(209) 1.814000e+20 0.000 26.124
1410. CH2O*(19) + SX(408) ⇔ CH3OX(44) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.3+10.9+12.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(153.176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.61
S298 (cal/mol*K) = -18.02
G298 (kcal/mol) = 41.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(408)=CH3OX(44)+SX(414) 1.814000e+20 0.000 36.610
1411. X(1) + X(1) + S(487) ⇔ CH3O*(20) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.78
S298 (cal/mol*K) = -41.71
G298 (kcal/mol) = 11.65
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(487), SX(408); S(487), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(487)=CH3O*(20)+SX(408) 8.000e-03 0.000 0.000 STICK
1412. X(1) + X(1) + S(488) ⇔ CH3O2*(21) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(44.4317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 44.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.79
S298 (cal/mol*K) = -33.37
G298 (kcal/mol) = 21.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(488), SX(408); S(488), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 44.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(488)=CH3O2*(21)+SX(408) 8.000e-03 0.000 10.619 STICK
1413. CH2O2X(49) + SX(408) ⇔ X(1) + SX(479) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+13.5+15.1+16.0
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(96.1187,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 93.4 to 96.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.33
S298 (cal/mol*K) = 9.96
G298 (kcal/mol) = 19.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(479); CH2O2X(49), SX(479); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 93.4 to 96.1 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(408)=X(1)+SX(479) 3.061600e+22 0.000 22.973
1414. CH2O2X(49) + SX(408) ⇔ X(1) + SX(480) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.09
S298 (cal/mol*K) = 8.43
G298 (kcal/mol) = 10.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(480); CH2O2X(49), SX(480); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(49)+SX(408)=X(1)+SX(480) 3.234000e+23 0.000 18.910
1415. CH2O2X(49) + SX(408) ⇔ SX(137) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.6+9.2+10.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(203.935,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 201.9 to 203.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.26
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = 47.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 201.9 to 203.9 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(408)=SX(137)+C2H4X(474) 1.814000e+20 0.000 48.742
1416. CH2O2X(49) + SX(408) ⇔ CH2OX(167) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.1+10.2+11.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(174.582,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 172.1 to 174.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.14
S298 (cal/mol*K) = 5.18
G298 (kcal/mol) = 39.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 172.1 to 174.6 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(408)=CH2OX(167)+SX(215) 1.814000e+20 0.000 41.726
1417. CH2O2X(49) + SX(408) ⇔ CH3O2*(21) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-0.2+5.3+8.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(314.407,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 75.14
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 74.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+SX(408)=CH3O2*(21)+SX(414) 1.814000e+20 0.000 75.145
1418. CH2O2X(49) + SX(408) ⇔ SX(138) + C2H4X(474) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-5.0+2.1+5.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(407.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 406.9 to 407.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.25
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = 96.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 406.9 to 407.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(408)=SX(138)+C2H4X(474) 1.814000e+20 0.000 97.383
1419. CH2O2X(49) + SX(408) ⇔ CH2OX(167) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.0+10.1+11.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(178.053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 175.6 to 178.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.97
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 41.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 175.6 to 178.1 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(408)=CH2OX(167)+SX(154) 1.814000e+20 0.000 42.556
1420. CH2O2X(49) + SX(408) ⇔ CH3O2X(47) + SX(414) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(258.941,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.89
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 60.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(49)+SX(408)=CH3O2X(47)+SX(414) 1.814000e+20 0.000 61.888
1421. X(1) + X(1) + S(489) ⇔ CH3OX(44) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = -42.64
G298 (kcal/mol) = 2.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(489), SX(408); S(489), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(489)=CH3OX(44)+SX(408) 1.600e-02 0.000 0.000 STICK
1422. X(1) + X(1) + C3H8O(490) ⇔ CH3X(50) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(34.0086,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.72
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H8O(490), SX(408); C3H8O(490), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H8O(490)=CH3X(50)+SX(408) 3.200e-02 0.000 8.128 STICK
1423. X(1) + X(1) + S(491) ⇔ CH3O2X(47) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(11.8811,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 11.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.32
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = 14.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(491), SX(408); S(491), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 11.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(491)=CH3O2X(47)+SX(408) 1.600e-02 0.000 2.840 STICK
1424. CH3O2X(47) + C2H4X(474) ⇔ CH2OX(167) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.26
S298 (cal/mol*K) = -5.41
G298 (kcal/mol) = -8.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), SX(408); C2H4X(474), CH2OX(167); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3O2X(47)+C2H4X(474)=CH2OX(167)+SX(408) 2.780000e+21 0.101 4.541
1425. CH3OX(44) + SX(414) ⇔ CH2OX(167) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.49
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -24.30
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(44), SX(408); SX(414), CH2OX(167); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3OX(44)+SX(414)=CH2OX(167)+SX(408) 4.282158e+21 0.051 2.271
1426. X(1) + SX(492) ⇔ CH2OX(167) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+14.0+15.5+16.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(86.1771,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 85.2 to 86.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.36
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = 21.79
! Template reaction: Surface_Dissociation ! Flux pairs: SX(492), SX(408); SX(492), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 85.2 to 86.2 kJ/mol to match endothermicity of reaction. X(1)+SX(492)=CH2OX(167)+SX(408) 7.359755e+22 -0.106 20.597
1427. SX(168) + C2H4X(474) ⇔ CHOX(166) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.39
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = -30.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(168), SX(408); C2H4X(474), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(168)+C2H4X(474)=CHOX(166)+SX(408) 2.780000e+21 0.101 4.541
1428. CH2OX(167) + SX(414) ⇔ CHOX(166) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.39
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = -50.69
! Template reaction: Surface_Abstraction ! Flux pairs: SX(414), SX(408); CH2OX(167), CHOX(166); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(414)=CHOX(166)+SX(408) 1.390000e+21 0.101 4.541 DUPLICATE
1429. CH2OX(167) + SX(414) ⇔ CHOX(166) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.39
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = -50.69
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(167), SX(408); SX(414), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(414)=CHOX(166)+SX(408) 1.390000e+21 0.101 4.541 DUPLICATE
1430. X(1) + SX(493) ⇔ CHOX(166) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.12
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -28.87
! Template reaction: Surface_Dissociation ! Flux pairs: SX(493), SX(408); SX(493), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(493)=CHOX(166)+SX(408) 7.359755e+22 -0.106 6.489
1431. X(1) + X(1) + S(494) ⇔ SX(186) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.43
S298 (cal/mol*K) = -37.58
G298 (kcal/mol) = 8.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(494), SX(408); S(494), SX(186); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(494)=SX(186)+SX(408) 1.600e-02 0.000 0.000 STICK
1432. SX(186) + SX(408) ⇔ X(1) + SX(495) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.9+10.2+11.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(191.566,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 189.1 to 191.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.21
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 45.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(408), SX(495); SX(186), SX(495); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 189.1 to 191.6 kJ/mol to match endothermicity of reaction. SX(186)+SX(408)=X(1)+SX(495) 7.620000e+20 0.000 45.785
1433. X(1) + X(1) + S(496) ⇔ SX(408) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.95
S298 (cal/mol*K) = -38.88
G298 (kcal/mol) = 7.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(496), SX(408); S(496), SX(408); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(496)=SX(408)+SX(408) 1.600e-02 0.000 0.000 STICK
1434. X(1) + SX(460) ⇔ OH*(12) + C2H5X(458) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = 7.26
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(460), OH*(12); SX(460), C2H5X(458); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(460)=OH*(12)+C2H5X(458) 3.562000e+21 0.000 37.589
1435. X(1) + SX(460) ⇔ H*(10) + SX(208) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.6+11.5+12.5
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(110.622,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 26.44
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = 29.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(460), SX(208); SX(460), H*(10); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(460)=H*(10)+SX(208) 2.439500e+19 0.000 26.439
1438. X(1) + SX(460) ⇔ H*(10) + SX(459) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.14e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 2.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(460), SX(459); SX(460), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+SX(460)=H*(10)+SX(459) 1.140000e+21 0.087 13.337
1439. O*(11) + SX(460) ⇔ OH*(12) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.8+10.3+12.0
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(187.22,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.86
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 31.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=OH*(12)+SX(208) 2.073853e+17 1.089 44.747 DUPLICATE
1440. O*(11) + SX(460) ⇔ OH*(12) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.86
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 31.73
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=OH*(12)+SX(208) 4.224268e+14 1.381 35.330 DUPLICATE
1441. O*(11) + SX(460) ⇔ HO2X(170) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+7.9+11.9+13.8
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(228.976,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 228.0 to 229.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.49
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = 55.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 228.0 to 229.0 kJ/mol to match endothermicity of reaction. O*(11)+SX(460)=HO2X(170)+C2H5X(458) 1.405500e+24 -0.101 54.727
1445. O*(11) + SX(460) ⇔ OH*(12) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.2165e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.88
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = 4.63
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=OH*(12)+SX(459) 4.216500e+24 -0.101 22.156
1446. O*(11) + SX(460) ⇔ H*(10) + SX(215) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.3+13.5+14.7
SurfaceArrhenius(A=(4.87328e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.49
S298 (cal/mol*K) = 4.21
G298 (kcal/mol) = 5.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=H*(10)+SX(215) 4.873277e+19 0.640 28.743
1447. O*(11) + SX(460) ⇔ H*(10) + SX(210) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+10.6+13.1+14.4
SurfaceArrhenius(A=(7.30992e+15,'m^2/(mol*s)'), n=0.639876, Ea=(137.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.95
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = 35.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=H*(10)+SX(210) 7.309916e+19 0.640 32.949
1448. O*(11) + SX(460) ⇔ H*(10) + SX(497) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.1+3.8+7.3
SurfaceArrhenius(A=(2.43664e+15,'m^2/(mol*s)'), n=0.639876, Ea=(390.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 93.36
S298 (cal/mol*K) = -2.44
G298 (kcal/mol) = 94.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(460)=H*(10)+SX(497) 2.436639e+19 0.640 93.358
1449. CO*(14) + SX(460) ⇔ OH*(12) + SX(498) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.26
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = 7.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=OH*(12)+SX(498) 1.036968e+17 0.937 29.088
1450. CO*(14) + SX(460) ⇔ HCO*(16) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.1+11.5+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(128.441,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.70
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = 31.93
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=HCO*(16)+SX(208) 1.036968e+17 0.937 30.698
1451. CO*(14) + SX(460) ⇔ COOH*(18) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.23
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=COOH*(18)+C2H5X(458) 1.036968e+17 0.937 29.088
1454. CO*(14) + SX(460) ⇔ CH3X(50) + SX(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.81
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = 17.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=CH3X(50)+SX(188) 1.036968e+17 0.937 29.088
1455. CO*(14) + SX(460) ⇔ HCO*(16) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.72
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = 4.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=HCO*(16)+SX(459) 3.110904e+17 0.937 29.088
1456. CO*(14) + SX(460) ⇔ H*(10) + SX(483) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = 5.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=H*(10)+SX(483) 2.073936e+17 0.937 29.088
1457. CO*(14) + SX(460) ⇔ H*(10) + SX(499) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.40
S298 (cal/mol*K) = 2.32
G298 (kcal/mol) = 8.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=H*(10)+SX(499) 3.110904e+17 0.937 29.088
1458. CO*(14) + SX(460) ⇔ H*(10) + SX(500) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.81
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 5.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(460)=H*(10)+SX(500) 1.036968e+17 0.937 29.088
1459. CO2*(15) + SX(460) ⇔ OH*(12) + SX(501) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -13.85
G298 (kcal/mol) = 13.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=OH*(12)+SX(501) 1.139463e+14 1.299 22.165
1460. CO2*(15) + SX(460) ⇔ HCOO*(17) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+2.8+6.7+8.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(214.192,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 51.19
S298 (cal/mol*K) = -12.99
G298 (kcal/mol) = 55.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=HCOO*(17)+SX(208) 1.139463e+14 1.299 51.193
1461. CO2*(15) + SX(460) ⇔ CHO3X(84) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.63
S298 (cal/mol*K) = -15.45
G298 (kcal/mol) = 15.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=CHO3X(84)+C2H5X(458) 1.139463e+14 1.299 22.165
1462. CO2*(15) + SX(460) ⇔ CH3OX(44) + SX(191) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = -16.20
G298 (kcal/mol) = 8.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=CH3OX(44)+SX(191) 1.139463e+14 1.299 22.165
1464. CO2*(15) + SX(460) ⇔ CH3X(50) + SX(192) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.8+10.7+11.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(99.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 96.7 to 99.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.11
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = 25.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 96.7 to 99.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(460)=CH3X(50)+SX(192) 1.139463e+14 1.299 23.799
1465. CO2*(15) + SX(460) ⇔ HCOO*(17) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.5+10.7+11.8
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(113.872,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.22
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = 27.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=HCOO*(17)+SX(459) 3.418390e+14 1.299 27.216
1466. CO2*(15) + SX(460) ⇔ H*(10) + SX(475) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.16
S298 (cal/mol*K) = -11.00
G298 (kcal/mol) = 11.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=H*(10)+SX(475) 2.278927e+14 1.299 22.165
1467. CO2*(15) + SX(460) ⇔ H*(10) + SX(502) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.6+11.4+12.4
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.03
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 14.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=H*(10)+SX(502) 3.418390e+14 1.299 22.165
1468. CO2*(15) + SX(460) ⇔ H*(10) + SX(503) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.13
S298 (cal/mol*K) = -15.77
G298 (kcal/mol) = 15.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=H*(10)+SX(503) 1.139463e+14 1.299 22.165
1469. CO2*(15) + SX(460) ⇔ OH*(12) + SX(500) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.51
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = 14.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=OH*(12)+SX(500) 1.139463e+14 1.299 22.165
1470. CO2*(15) + SX(460) ⇔ COOH*(18) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+7.2+9.7+11.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(129.591,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.97
S298 (cal/mol*K) = -12.73
G298 (kcal/mol) = 34.77
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=COOH*(18)+SX(208) 1.139463e+14 1.299 30.973
1471. CO2*(15) + SX(460) ⇔ CHO3X(85) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-1.4+3.9+6.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(294.56,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 293.2 to 294.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.09
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 74.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 293.2 to 294.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(460)=CHO3X(85)+C2H5X(458) 1.139463e+14 1.299 70.402
1472. CO2*(15) + SX(460) ⇔ CH3OX(44) + SX(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.46
S298 (cal/mol*K) = -12.27
G298 (kcal/mol) = 8.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=CH3OX(44)+SX(52) 1.139463e+14 1.299 22.165
1474. CO2*(15) + SX(460) ⇔ CH3X(50) + SX(189) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.81
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 19.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=CH3X(50)+SX(189) 1.139463e+14 1.299 22.165
1475. CO2*(15) + SX(460) ⇔ COOH*(18) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.6+11.4+12.4
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.00
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = 7.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=COOH*(18)+SX(459) 3.418390e+14 1.299 22.165
1476. CO2*(15) + SX(460) ⇔ H*(10) + SX(476) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 2.26
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = 5.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=H*(10)+SX(476) 2.278927e+14 1.299 22.165
1477. CO2*(15) + SX(460) ⇔ H*(10) + SX(504) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+9.6+11.4+12.4
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.32
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = 15.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(460)=H*(10)+SX(504) 3.418390e+14 1.299 22.165
1478. CO2*(15) + SX(460) ⇔ H*(10) + SX(505) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+3.8+7.4+9.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(194.181,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 189.7 to 194.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.35
S298 (cal/mol*K) = -14.69
G298 (kcal/mol) = 49.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 189.7 to 194.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(460)=H*(10)+SX(505) 1.139463e+14 1.299 46.410
1479. CH2O*(19) + SX(460) ⇔ OH*(12) + SX(506) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.92
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = 28.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=OH*(12)+SX(506) 5.697317e+13 1.299 22.165
1480. CH2O*(19) + SX(460) ⇔ CH3O*(20) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.2+10.2+11.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(105.123,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.13
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = 33.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3O*(20)+SX(208) 5.697317e+13 1.299 25.125
1481. CH2O*(19) + SX(460) ⇔ CH3O2*(21) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.59
S298 (cal/mol*K) = -20.58
G298 (kcal/mol) = 15.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3O2*(21)+C2H5X(458) 5.697317e+13 1.299 22.165
1482. CH2O*(19) + SX(460) ⇔ CH3OX(44) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.44
S298 (cal/mol*K) = -28.04
G298 (kcal/mol) = 19.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3OX(44)+SX(208) 5.697317e+13 1.299 22.165 DUPLICATE
1484. CH2O*(19) + SX(460) ⇔ CH3X(50) + SX(210) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.5+9.1+10.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(136.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 40.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3X(50)+SX(210) 5.697317e+13 1.299 32.505
1485. CH2O*(19) + SX(460) ⇔ CH3O*(20) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 1.15
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = 6.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3O*(20)+SX(459) 1.709195e+14 1.299 22.165
1486. CH2O*(19) + SX(460) ⇔ H*(10) + SX(477) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.67
S298 (cal/mol*K) = -23.32
G298 (kcal/mol) = 25.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=H*(10)+SX(477) 1.139463e+14 1.299 22.165
1487. CH2O*(19) + SX(460) ⇔ H*(10) + SX(507) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.75
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 28.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=H*(10)+SX(507) 1.709195e+14 1.299 22.165
1488. CH2O*(19) + SX(460) ⇔ H*(10) + SX(508) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.51
S298 (cal/mol*K) = -22.70
G298 (kcal/mol) = 17.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=H*(10)+SX(508) 5.697317e+13 1.299 22.165
1489. CH2O*(19) + SX(460) ⇔ OH*(12) + SX(509) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.35
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = 5.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=OH*(12)+SX(509) 5.697317e+13 1.299 22.165
1490. CH2O*(19) + SX(460) ⇔ CH3OX(44) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.44
S298 (cal/mol*K) = -28.04
G298 (kcal/mol) = 19.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3OX(44)+SX(208) 5.697317e+13 1.299 22.165 DUPLICATE
1491. CH2O*(19) + SX(460) ⇔ CH3O2X(46) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+0.6+5.2+7.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(250.109,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 248.9 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.48
S298 (cal/mol*K) = -21.63
G298 (kcal/mol) = 65.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 248.9 to 250.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(460)=CH3O2X(46)+C2H5X(458) 5.697317e+13 1.299 59.777
1492. CH2O*(19) + SX(460) ⇔ CH3OX(44) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = -0.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3OX(44)+SX(209) 5.697317e+13 1.299 22.165
1494. CH2O*(19) + SX(460) ⇔ CH3X(50) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.01
S298 (cal/mol*K) = -23.61
G298 (kcal/mol) = 12.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3X(50)+SX(211) 5.697317e+13 1.299 22.165
1495. CH2O*(19) + SX(460) ⇔ CH3OX(44) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = -17.58
G298 (kcal/mol) = -7.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=CH3OX(44)+SX(459) 1.709195e+14 1.299 22.165
1496. CH2O*(19) + SX(460) ⇔ H*(10) + SX(478) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.38
S298 (cal/mol*K) = -24.28
G298 (kcal/mol) = -3.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=H*(10)+SX(478) 1.139463e+14 1.299 22.165
1497. CH2O*(19) + SX(460) ⇔ H*(10) + SX(510) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.75
S298 (cal/mol*K) = -23.19
G298 (kcal/mol) = 6.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(460)=H*(10)+SX(510) 1.709195e+14 1.299 22.165
1498. CH2O*(19) + SX(460) ⇔ H*(10) + SX(511) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+1.8+6.0+8.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(226.778,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 225.9 to 226.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.98
S298 (cal/mol*K) = -20.72
G298 (kcal/mol) = 60.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 225.9 to 226.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(460)=H*(10)+SX(511) 5.697317e+13 1.299 54.201
1499. CH2O2X(49) + SX(460) ⇔ OH*(12) + SX(512) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.98
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 16.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=OH*(12)+SX(512) 5.697317e+13 1.299 22.165
1500. CH2O2X(49) + SX(460) ⇔ CH3O2*(21) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+2.7+6.6+8.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(209.108,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 49.98
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 52.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3O2*(21)+SX(208) 5.697317e+13 1.299 49.978
1501. CH2O2X(49) + SX(460) ⇔ SX(137) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+8.7+10.6+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(94.4393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 92.9 to 94.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.21
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = 22.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 92.9 to 94.4 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(460)=SX(137)+C2H5X(458) 5.697317e+13 1.299 22.572
1502. CH2O2X(49) + SX(460) ⇔ CH3OX(44) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 6.42
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = 7.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3OX(44)+SX(215) 5.697317e+13 1.299 22.165
1504. CH2O2X(49) + SX(460) ⇔ CH3X(50) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.9+10.0+11.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(110.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 109.6 to 110.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.20
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = 24.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 109.6 to 110.1 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(460)=CH3X(50)+SX(216) 5.697317e+13 1.299 26.308
1505. CH2O2X(49) + SX(460) ⇔ CH3O2*(21) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+8.4+10.6+11.7
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(108.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.00
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 25.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3O2*(21)+SX(459) 1.709195e+14 1.299 26.001
1506. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(479) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=H*(10)+SX(479) 1.139463e+14 1.299 22.165
1507. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(513) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.79
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 17.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=H*(10)+SX(513) 1.709195e+14 1.299 22.165
1508. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(514) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.4+10.4+11.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(100.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 98.6 to 100.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.57
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = 23.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 98.6 to 100.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(460)=H*(10)+SX(514) 5.697317e+13 1.299 24.017
1509. CH2O2X(49) + SX(460) ⇔ OH*(12) + SX(515) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.47
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = 14.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=OH*(12)+SX(515) 5.697317e+13 1.299 22.165
1510. CH2O2X(49) + SX(460) ⇔ CH3O2X(47) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+5.6+8.5+10.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(153.642,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.72
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = 37.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3O2X(47)+SX(208) 5.697317e+13 1.299 36.721
1511. CH2O2X(49) + SX(460) ⇔ SX(138) + C2H5X(458) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-1.9+3.5+6.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(297.956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 297.9 to 298.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.20
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = 71.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 297.9 to 298.0 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(460)=SX(138)+C2H5X(458) 5.697317e+13 1.299 71.213
1512. CH2O2X(49) + SX(460) ⇔ CH3OX(44) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.24
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = 9.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3OX(44)+SX(154) 5.697317e+13 1.299 22.165
1514. CH2O2X(49) + SX(460) ⇔ CH3X(50) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.03
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = 19.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3X(50)+SX(217) 5.697317e+13 1.299 22.165
1515. CH2O2X(49) + SX(460) ⇔ CH3O2X(47) + SX(459) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.74
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 10.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=CH3O2X(47)+SX(459) 1.709195e+14 1.299 22.165
1516. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(480) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.48
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = 5.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=H*(10)+SX(480) 1.139463e+14 1.299 22.165
1517. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(516) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.28
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = 15.59
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(460)=H*(10)+SX(516) 1.709195e+14 1.299 22.165
1518. CH2O2X(49) + SX(460) ⇔ H*(10) + SX(517) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.7+4.3+6.9
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(275.383,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 274.2 to 275.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.53
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = 66.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 274.2 to 275.4 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(460)=H*(10)+SX(517) 5.697317e+13 1.299 65.818
1519. CH2OX(167) + SX(460) ⇔ OH*(12) + SX(518) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.78
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -23.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=OH*(12)+SX(518) 1.036968e+17 0.937 29.088
1520. CH2OX(167) + SX(460) ⇔ CH3OX(44) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.68
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=CH3OX(44)+SX(208) 1.036968e+17 0.937 29.088
1521. CH2OX(167) + SX(460) ⇔ CH3O2X(47) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -15.79
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -16.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=CH3O2X(47)+C2H5X(458) 1.036968e+17 0.937 29.088
1524. CH2OX(167) + SX(460) ⇔ CH3X(50) + SX(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.41
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -13.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=CH3X(50)+SX(409) 1.036968e+17 0.937 29.088
1525. CH2OX(167) + SX(460) ⇔ CH3OX(44) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.65
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = -24.97
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=CH3OX(44)+SX(459) 3.110904e+17 0.937 29.088
1526. CH2OX(167) + SX(460) ⇔ H*(10) + SX(492) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.97
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -26.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=H*(10)+SX(492) 2.073936e+17 0.937 29.088
1527. CH2OX(167) + SX(460) ⇔ H*(10) + SX(519) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.90
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -23.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=H*(10)+SX(519) 3.110904e+17 0.937 29.088
1528. CH2OX(167) + SX(460) ⇔ H*(10) + SX(515) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.00
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -17.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(460)=H*(10)+SX(515) 1.036968e+17 0.937 29.088
1529. CHOX(166) + SX(460) ⇔ OH*(12) + SX(520) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.1+11.0+12.5
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(154.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.30
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = 27.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=OH*(12)+SX(520) 1.466465e+17 1.013 36.917
1530. CHOX(166) + SX(460) ⇔ CH2OX(167) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.23
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = 28.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=CH2OX(167)+SX(208) 1.036968e+17 0.937 29.088
1531. CHOX(166) + SX(460) ⇔ SX(168) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.34
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = 5.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=SX(168)+C2H5X(458) 1.405500e+24 -0.101 22.156
1532. CHOX(166) + SX(460) ⇔ CH3OX(44) + SX(414) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.67
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 18.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=CH3OX(44)+SX(414) 3.817668e+20 0.418 25.622
1534. CHOX(166) + SX(460) ⇔ CH3X(50) + SX(415) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.2+12.8+14.1
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(146.402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.99
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = 34.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=CH3X(50)+SX(415) 3.817668e+20 0.418 34.991
1535. CHOX(166) + SX(460) ⇔ CH2OX(167) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = 1.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=CH2OX(167)+SX(459) 3.110904e+17 0.937 29.088
1536. CHOX(166) + SX(460) ⇔ H*(10) + SX(493) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.51
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = 24.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=H*(10)+SX(493) 2.073936e+17 0.937 29.088
1537. CHOX(166) + SX(460) ⇔ H*(10) + SX(521) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.58
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = 26.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=H*(10)+SX(521) 3.110904e+17 0.937 29.088
1538. CHOX(166) + SX(460) ⇔ H*(10) + SX(522) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.13
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = 4.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(460)=H*(10)+SX(522) 1.036968e+17 0.937 29.088
1539. C2H4O(523) ⇔ C2H4O(229) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -87.59
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -85.52
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O(523), C2H4O(229); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O(523)=C2H4O(229) 3.898000e+11 0.486 5.464
1540. HCO(31) + CH3(36) ⇔ C2H4O(229) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -84.76
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: HCO(31), C2H4O(229); CH3(36), C2H4O(229); ! Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] ! family: R_Recombination HCO(31)+CH3(36)=C2H4O(229) 1.810000e+13 0.000 0.000
1541. H(23) + C2H3O(524) ⇔ C2H4O(229) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.12
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -88.29
! Template reaction: R_Recombination ! Flux pairs: C2H3O(524), C2H4O(229); H(23), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O(524)=C2H4O(229) 7.828670e+13 0.063 0.000
1542. H(23) + C2H3O(417) ⇔ C2H4O(229) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -28.17
G298 (kcal/mol) = -81.03
! Template reaction: R_Recombination ! Flux pairs: H(23), C2H4O(229); C2H3O(417), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O(417)=C2H4O(229) 9.102870e+19 -2.744 0.000
1543. C2H4O(473) ⇔ C2H4O(229) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3+1.2+5.2+7.3
Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C2H4O <=> C2H4O-2 in ketoenol/training This reaction matched rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H] family: ketoenol""")
H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = -9.97
! Template reaction: ketoenol ! Flux pairs: C2H4O(473), C2H4O(229); ! Matched reaction 3 C2H4O <=> C2H4O-2 in ketoenol/training ! This reaction matched rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H] ! family: ketoenol C2H4O(473)=C2H4O(229) 7.040000e+03 2.660 48.800
1546. H(23) + C2H5O(456) ⇔ H2(2) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.64
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -78.26
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); C2H5O(456), C2H4O(229); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+C2H5O(456)=H2(2)+C2H4O(229) 2.000000e+13 0.000 0.000
1547. H(23) + C2H5O(455) ⇔ H2(2) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.63
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -88.62
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+C2H5O(455)=H2(2)+C2H4O(229) 3.620000e+12 0.000 0.000
1548. CO(3) + C2H4O(229) ⇔ S(526) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.52
S298 (cal/mol*K) = -32.45
G298 (kcal/mol) = 14.19
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H4O(229), S(526); CO(3), S(526); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+C2H4O(229)=S(526) 2.742000e+05 2.530 85.500
1549. HCO(31) + C2H3O(524) ⇔ CO(3) + C2H4O(229) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.07364e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -80.35
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -79.19
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O(524), C2H4O(229); HCO(31), CO(3); ! Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(31)+C2H3O(524)=CO(3)+C2H4O(229) 2.073644e+13 0.000 0.000
1550. HCO(31) + C2H3O(417) ⇔ CO(3) + C2H4O(229) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -73.65
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -71.93
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+C2H3O(417)=CO(3)+C2H4O(229) 1.800000e+13 0.000 0.000
1551. S(527) ⇔ CO(3) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.3+11.3+11.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(19.3924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -128.68
S298 (cal/mol*K) = 27.46
G298 (kcal/mol) = -136.87
! Template reaction: Retroene ! Flux pairs: S(527), CO(3); S(527), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(527)=CO(3)+C2H4O(229) 3.299140e+17 -1.733 4.635
1552. S(528) ⇔ CO(3) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+10.9+11.1+11.1
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(26.3388,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -117.12
S298 (cal/mol*K) = 26.41
G298 (kcal/mol) = -124.99
! Template reaction: Retroene ! Flux pairs: S(528), CO(3); S(528), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(528)=CO(3)+C2H4O(229) 3.299140e+17 -1.733 6.295
1553. CO2(4) + C2H4O(229) ⇔ C3H4O3(62) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.24
S298 (cal/mol*K) = -31.18
G298 (kcal/mol) = 33.53
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(229), C3H4O3(62); CO2(4), C3H4O3(62); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H4O(229)=C3H4O3(62) 6.540000e+04 2.560 76.600
1554. CO2(4) + C2H4O(229) ⇔ S(529) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.08
S298 (cal/mol*K) = -29.35
G298 (kcal/mol) = 17.83
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4O(229), S(529); CO2(4), S(529); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+C2H4O(229)=S(529) 6.540000e+04 2.560 76.600
1555. S(530) ⇔ CO2(4) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.11
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -104.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(530), C2H4O(229); S(530), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(530)=CO2(4)+C2H4O(229) 5.000000e+12 0.000 0.000
1556. S(531) ⇔ CO2(4) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.60
S298 (cal/mol*K) = 29.50
G298 (kcal/mol) = -97.39
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(531), C2H4O(229); S(531), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(531)=CO2(4)+C2H4O(229) 5.000000e+12 0.000 0.000
1557. S(532) ⇔ CO2(4) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -93.66
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -101.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(532), C2H4O(229); S(532), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(532)=CO2(4)+C2H4O(229) 5.000000e+12 0.000 0.000
1558. S(533) ⇔ CO2(4) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.54
S298 (cal/mol*K) = 29.82
G298 (kcal/mol) = -136.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(533), C2H4O(229); S(533), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(533)=CO2(4)+C2H4O(229) 5.000000e+12 0.000 0.000
1559. HOCO(34) + C2H3O(524) ⇔ CO2(4) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -94.14
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -91.74
! Template reaction: Disproportionation ! Flux pairs: C2H3O(524), C2H4O(229); HOCO(34), CO2(4); ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(34)+C2H3O(524)=CO2(4)+C2H4O(229) 5.946310e+12 0.000 0.000
1560. HOCO(34) + C2H3O(417) ⇔ CO2(4) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -87.44
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -84.48
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+C2H3O(417)=CO2(4)+C2H4O(229) 1.810000e+14 0.000 0.000
1561. CHO2(33) + C2H3O(524) ⇔ CO2(4) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -107.58
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -104.91
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(33)+C2H3O(524)=CO2(4)+C2H4O(229) 1.659953e+12 -0.047 1.024
1562. CHO2(33) + C2H3O(417) ⇔ CO2(4) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -100.88
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = -97.65
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(33)+C2H3O(417)=CO2(4)+C2H4O(229) 1.810000e+14 0.000 0.000
1563. S(534) ⇔ CO2(4) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+8.7+9.6+10.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(69.592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = 31.37
G298 (kcal/mol) = -78.95
! Template reaction: Retroene ! Flux pairs: S(534), CO2(4); S(534), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(534)=CO2(4)+C2H4O(229) 3.299140e+17 -1.733 16.633
1564. S(535) ⇔ CO2(4) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+3.9+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(160.729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -11.02
S298 (cal/mol*K) = 35.69
G298 (kcal/mol) = -21.65
! Template reaction: Retroene ! Flux pairs: S(535), CO2(4); S(535), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(535)=CO2(4)+C2H4O(229) 3.299140e+17 -1.733 38.415
1565. OH(26) + C2H5O(456) ⇔ H2O(5) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.20
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -92.02
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); C2H5O(456), C2H4O(229); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+C2H5O(456)=H2O(5)+C2H4O(229) 2.410000e+13 0.000 0.000
1566. OH(26) + C2H5O(455) ⇔ H2O(5) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.19
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -102.38
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+C2H5O(455)=H2O(5)+C2H4O(229) 4.820000e+13 0.000 0.000
1567. S(536) ⇔ CH2O(6) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -71.15
S298 (cal/mol*K) = 29.87
G298 (kcal/mol) = -80.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(536), C2H4O(229); S(536), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(536)=CH2O(6)+C2H4O(229) 5.000000e+12 0.000 0.000
1568. S(537) ⇔ CH2O(6) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = 34.01
G298 (kcal/mol) = -75.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(537), C2H4O(229); S(537), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(537)=CH2O(6)+C2H4O(229) 5.000000e+12 0.000 0.000
1569. S(538) ⇔ CH2O(6) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.04
S298 (cal/mol*K) = 27.81
G298 (kcal/mol) = -73.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(538), C2H4O(229); S(538), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(538)=CH2O(6)+C2H4O(229) 5.000000e+12 0.000 0.000
1570. S(539) ⇔ CH2O(6) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -117.21
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -126.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(539), C2H4O(229); S(539), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(539)=CH2O(6)+C2H4O(229) 5.000000e+12 0.000 0.000
1571. CH2O(6) + C2H4O(229) ⇔ S(540) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 57.52
S298 (cal/mol*K) = -45.49
G298 (kcal/mol) = 71.07
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(540); CH2O(6), S(540); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+C2H4O(229)=S(540) 2.319000e-01 3.416 77.107
1572. CH2O(6) + C2H4O(229) ⇔ S(541) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 2.62
S298 (cal/mol*K) = -46.53
G298 (kcal/mol) = 16.49
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(541); CH2O(6), S(541); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+C2H4O(229)=S(541) 2.319000e-01 3.416 77.107
1573. HCO(31) + C2H5O(456) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.86
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -61.35
! Template reaction: Disproportionation ! Flux pairs: HCO(31), C2H4O(229); C2H5O(456), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(31)+C2H5O(456)=CH2O(6)+C2H4O(229) 1.810000e+14 0.000 0.000
1574. HCO(31) + C2H5O(455) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.85
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -71.71
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+C2H5O(455)=CH2O(6)+C2H4O(229) 8.573997e+11 0.200 -0.100
1575. CH2OH(38) + C2H3O(524) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -66.48
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -65.04
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2OH(38)+C2H3O(524)=CH2O(6)+C2H4O(229) 5.946310e+12 0.000 0.000
1576. CH2OH(38) + C2H3O(417) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.78
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -57.78
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+C2H3O(417)=CH2O(6)+C2H4O(229) 1.810000e+14 0.000 0.000
1577. CH3O(37) + C2H3O(524) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.18
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -74.85
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H3O(524)=CH2O(6)+C2H4O(229) 3.450974e+13 -0.233 -0.043
1578. CH3O(37) + C2H3O(417) ⇔ CH2O(6) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.48
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -67.59
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H3O(417)=CH2O(6)+C2H4O(229) 5.430000e+14 0.000 0.000
1579. S(542) ⇔ CH2O(6) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+8.6+9.7+10.2
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(81.2869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -60.17
S298 (cal/mol*K) = 34.55
G298 (kcal/mol) = -70.46
! Template reaction: Retroene ! Flux pairs: S(542), CH2O(6); S(542), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(542)=CH2O(6)+C2H4O(229) 9.897420e+17 -1.733 19.428
1580. S(543) ⇔ CH2O(6) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+1.5+4.8+6.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(206.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 11.05
S298 (cal/mol*K) = 42.66
G298 (kcal/mol) = -1.66
! Template reaction: Retroene ! Flux pairs: S(543), CH2O(6); S(543), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(543)=CH2O(6)+C2H4O(229) 3.299140e+17 -1.733 49.449
1581. S(544) ⇔ HCOOH(7) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.02
S298 (cal/mol*K) = 26.91
G298 (kcal/mol) = -96.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(544), C2H4O(229); S(544), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(544)=HCOOH(7)+C2H4O(229) 5.000000e+12 0.000 0.000
1582. S(545) ⇔ HCOOH(7) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.30
S298 (cal/mol*K) = 26.34
G298 (kcal/mol) = -93.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(545), C2H4O(229); S(545), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(545)=HCOOH(7)+C2H4O(229) 5.000000e+12 0.000 0.000
1583. S(546) ⇔ HCOOH(7) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.43
S298 (cal/mol*K) = 27.07
G298 (kcal/mol) = -92.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(546), C2H4O(229); S(546), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(546)=HCOOH(7)+C2H4O(229) 5.000000e+12 0.000 0.000
1584. S(547) ⇔ HCOOH(7) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -135.27
S298 (cal/mol*K) = 29.64
G298 (kcal/mol) = -144.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(547), C2H4O(229); S(547), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(547)=HCOOH(7)+C2H4O(229) 5.000000e+12 0.000 0.000
1585. HCOOH(7) + C2H4O(229) ⇔ S(548) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 74.38
S298 (cal/mol*K) = -43.92
G298 (kcal/mol) = 87.47
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(548); HCOOH(7), S(548); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+C2H4O(229)=S(548) 2.319000e-01 3.416 77.107
1586. HCOOH(7) + C2H4O(229) ⇔ S(549) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 22.19
S298 (cal/mol*K) = -40.23
G298 (kcal/mol) = 34.18
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(549); HCOOH(7), S(549); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+C2H4O(229)=S(549) 2.319000e-01 3.416 77.107
1587. HOCO(34) + C2H5O(456) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.19
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -71.46
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), C2H4O(229); C2H5O(456), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+C2H5O(456)=HCOOH(7)+C2H4O(229) 1.810000e+14 0.000 0.000
1588. HOCO(34) + C2H5O(455) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.18
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -81.82
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+C2H5O(455)=HCOOH(7)+C2H4O(229) 8.573997e+11 0.200 -0.100
1589. CHO2(33) + C2H5O(456) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.63
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -84.63
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+C2H5O(456)=HCOOH(7)+C2H4O(229) 3.415318e+13 0.000 0.000
1590. CHO2(33) + C2H5O(455) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -96.62
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -94.99
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+C2H5O(455)=HCOOH(7)+C2H4O(229) 9.640000e+13 0.000 0.000
1591. CH3O2(55) + C2H3O(524) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.18926e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.43
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -85.57
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H3O(524)=HCOOH(7)+C2H4O(229) 1.189262e+13 0.000 0.000
1592. CH3O2(55) + C2H3O(417) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.74
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -78.31
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H3O(417)=HCOOH(7)+C2H4O(229) 3.620000e+14 0.000 0.000
1593. HOCH2O(45) + C2H3O(524) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.91
S298 (cal/mol*K) = -3.80
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H3O(524)=HCOOH(7)+C2H4O(229) 2.008897e+12 0.000 -0.043
1594. HOCH2O(45) + C2H3O(417) ⇔ HCOOH(7) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.21
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -85.52
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H3O(417)=HCOOH(7)+C2H4O(229) 8.573997e+11 0.200 -0.100
1595. S(550) ⇔ HCOOH(7) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+6.2+8.1+8.9
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(122.257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -32.40
S298 (cal/mol*K) = 38.00
G298 (kcal/mol) = -43.72
! Template reaction: Retroene ! Flux pairs: S(550), C2H4O(229); S(550), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(550)=HCOOH(7)+C2H4O(229) 6.598280e+17 -1.733 29.220
1596. S(464) ⇔ HCOOH(7) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+1.6+4.8+6.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(206.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 10.69
S298 (cal/mol*K) = 34.47
G298 (kcal/mol) = 0.42
! Template reaction: Retroene ! Flux pairs: S(464), C2H4O(229); S(464), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(464)=HCOOH(7)+C2H4O(229) 3.299140e+17 -1.733 49.258
1597. S(551) ⇔ HCOOH(7) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+9.5+10.3+10.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(59.0592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -78.95
S298 (cal/mol*K) = 35.83
G298 (kcal/mol) = -89.63
! Template reaction: Retroene ! Flux pairs: S(551), HCOOH(7); S(551), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(551)=HCOOH(7)+C2H4O(229) 6.598280e+17 -1.733 14.115
1598. S(552) ⇔ HCOOH(7) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.0+6.5+7.8
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(165.622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -8.52
S298 (cal/mol*K) = 36.36
G298 (kcal/mol) = -19.35
! Template reaction: Retroene ! Flux pairs: S(552), HCOOH(7); S(552), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(552)=HCOOH(7)+C2H4O(229) 6.598280e+17 -1.733 39.584
1599. CH2OH(38) + C2H5O(456) ⇔ CH3OH(8) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.93
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -69.18
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); C2H5O(456), C2H4O(229); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H5O(456)=CH3OH(8)+C2H4O(229) 4.820000e+12 0.000 0.000
1600. CH2OH(38) + C2H5O(455) ⇔ CH3OH(8) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.92
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = -79.54
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+C2H5O(455)=CH3OH(8)+C2H4O(229) 9.640000e+11 0.000 0.000
1601. CH3O(37) + C2H5O(456) ⇔ CH3OH(8) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.63
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -78.98
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(37)+C2H5O(456)=CH3OH(8)+C2H4O(229) 2.410000e+13 0.000 0.000
1602. CH3O(37) + C2H5O(455) ⇔ CH3OH(8) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.62
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -89.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+C2H5O(455)=CH3OH(8)+C2H4O(229) 4.820000e+13 0.000 0.000
1603. S(553) ⇔ C2H4O(229) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -88.83
S298 (cal/mol*K) = 28.90
G298 (kcal/mol) = -97.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(553), C2H4O(229); S(553), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(553)=C2H4O(229)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1604. S(554) ⇔ C2H4O(229) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.11
S298 (cal/mol*K) = 28.33
G298 (kcal/mol) = -94.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(554), C2H4O(229); S(554), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(554)=C2H4O(229)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1605. S(555) ⇔ C2H4O(229) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.24
S298 (cal/mol*K) = 29.05
G298 (kcal/mol) = -93.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(555), C2H4O(229); S(555), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(555)=C2H4O(229)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1606. S(556) ⇔ C2H4O(229) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -136.08
S298 (cal/mol*K) = 31.63
G298 (kcal/mol) = -145.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(556), C2H4O(229); S(556), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(556)=C2H4O(229)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1607. C2H4O(229) + HCOOCH3(9) ⇔ S(557) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 75.19
S298 (cal/mol*K) = -45.91
G298 (kcal/mol) = 88.87
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(557); HCOOCH3(9), S(557); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO C2H4O(229)+HCOOCH3(9)=S(557) 2.319000e-01 3.416 77.107
1608. C2H4O(229) + HCOOCH3(9) ⇔ S(558) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 23.00
S298 (cal/mol*K) = -42.22
G298 (kcal/mol) = 35.58
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(558); HCOOCH3(9), S(558); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H4O(229)+HCOOCH3(9)=S(558) 2.319000e-01 3.416 77.107
1609. C2H3O2(42) + C2H5O(456) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.88
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -73.02
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), C2H4O(229); C2H5O(456), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(42)+C2H5O(456)=C2H4O(229)+HCOOCH3(9) 4.820000e+12 0.000 0.000
1610. C2H3O2(42) + C2H5O(455) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -83.38
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(42)+C2H5O(455)=C2H4O(229)+HCOOCH3(9) 9.640000e+11 0.000 0.000
1611. CH3OCO(43) + C2H5O(456) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.52
S298 (cal/mol*K) = -6.60
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O(456)=C2H4O(229)+HCOOCH3(9) 1.810000e+14 0.000 0.000
1612. CH3OCO(43) + C2H5O(455) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.51
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = -82.91
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O(455)=C2H4O(229)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
1613. C2H3O(524) + C2H5O2(56) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -85.80
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -84.77
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(524)+C2H5O2(56)=C2H4O(229)+HCOOCH3(9) 5.946310e+12 0.000 0.000
1614. C2H3O(417) + C2H5O2(56) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.11
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -77.51
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3O(417)+C2H5O2(56)=C2H4O(229)+HCOOCH3(9) 1.810000e+14 0.000 0.000
1615. C2H3O(524) + C2H5O2(57) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.45
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -93.25
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(524)+C2H5O2(57)=C2H4O(229)+HCOOCH3(9) 2.008897e+12 0.000 -0.043
1616. C2H3O(417) + C2H5O2(57) ⇔ C2H4O(229) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.75
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -85.99
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(417)+C2H5O2(57)=C2H4O(229)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
1617. S(559) ⇔ C2H4O(229) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+9.6+10.3+10.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(58.1956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = 37.82
G298 (kcal/mol) = -91.03
! Template reaction: Retroene ! Flux pairs: S(559), HCOOCH3(9); S(559), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(559)=C2H4O(229)+HCOOCH3(9) 6.598280e+17 -1.733 13.909
1618. S(560) ⇔ C2H4O(229) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+3.8+6.3+7.5
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(164.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = -20.35
! Template reaction: Retroene ! Flux pairs: S(560), HCOOCH3(9); S(560), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(560)=C2H4O(229)+HCOOCH3(9) 3.299140e+17 -1.733 39.203
1619. H*(10) + C2H4O(229) ⇔ SX(208) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.4196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.50
S298 (cal/mol*K) = -37.78
G298 (kcal/mol) = 29.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(208); H*(10), SX(208); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H4O(229)=SX(208) 5.000e-02 0.000 18.504 STICK
1620. OH*(12) + C2H4O(229) ⇔ SX(215) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 3.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(215); OH*(12), SX(215); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+C2H4O(229)=SX(215) 5.000e-02 0.000 17.462 STICK
1621. OH*(12) + C2H4O(229) ⇔ SX(561) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.801,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 193.8 to 195.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.32
S298 (cal/mol*K) = -28.57
G298 (kcal/mol) = 54.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(561); OH*(12), SX(561); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 193.8 to 195.8 kJ/mol to match endothermicity of reaction. OH*(12)+C2H4O(229)=SX(561) 5.000e-02 0.000 46.797 STICK
1622. HCO*(16) + C2H4O(229) ⇔ SX(562) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(140.551,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 33.59
S298 (cal/mol*K) = -40.85
G298 (kcal/mol) = 45.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(562); HCO*(16), SX(562); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+C2H4O(229)=SX(562) 5.000e-02 0.000 33.592 STICK
1623. HCO*(16) + C2H4O(229) ⇔ SX(563) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = -42.11
G298 (kcal/mol) = 2.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(563); HCO*(16), SX(563); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+C2H4O(229)=SX(563) 5.000e-02 0.000 17.462 STICK
1624. HCOO*(17) + C2H4O(229) ⇔ SX(564) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.03
S298 (cal/mol*K) = -35.17
G298 (kcal/mol) = -6.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(564); HCOO*(17), SX(564); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+C2H4O(229)=SX(564) 5.000e-02 0.000 17.462 STICK
1625. HCOO*(17) + C2H4O(229) ⇔ SX(565) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.07
S298 (cal/mol*K) = -37.71
G298 (kcal/mol) = 21.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(565); HCOO*(17), SX(565); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+C2H4O(229)=SX(565) 5.000e-02 0.000 17.462 STICK
1626. COOH*(18) + C2H4O(229) ⇔ SX(566) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.33
S298 (cal/mol*K) = -41.68
G298 (kcal/mol) = 26.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(566); COOH*(18), SX(566); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+C2H4O(229)=SX(566) 5.000e-02 0.000 17.462 STICK
1627. COOH*(18) + C2H4O(229) ⇔ SX(567) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -47.11
G298 (kcal/mol) = -8.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(567); COOH*(18), SX(567); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+C2H4O(229)=SX(567) 5.000e-02 0.000 17.462 STICK
1628. CH3O*(20) + C2H4O(229) ⇔ SX(226) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.61
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 9.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(226); CH3O*(20), SX(226); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+C2H4O(229)=SX(226) 5.000e-02 0.000 17.462 STICK
1629. CH3O*(20) + C2H4O(229) ⇔ SX(568) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(191.759,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 191.0 to 191.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.66
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 54.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(568); CH3O*(20), SX(568); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 191.0 to 191.8 kJ/mol to match endothermicity of reaction. CH3O*(20)+C2H4O(229)=SX(568) 5.000e-02 0.000 45.832 STICK
1630. CH3O2*(21) + C2H4O(229) ⇔ SX(569) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.97
S298 (cal/mol*K) = -35.61
G298 (kcal/mol) = -0.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(569); CH3O2*(21), SX(569); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+C2H4O(229)=SX(569) 5.000e-02 0.000 17.462 STICK
1631. CH3O2*(21) + C2H4O(229) ⇔ SX(570) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(142.006,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 138.4 to 142.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.09
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = 44.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(570); CH3O2*(21), SX(570); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 138.4 to 142.0 kJ/mol to match endothermicity of reaction. CH3O2*(21)+C2H4O(229)=SX(570) 5.000e-02 0.000 33.940 STICK
1632. CH3OX(44) + C2H4O(229) ⇔ SX(571) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(112.378,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 26.86
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = 37.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(571); CH3OX(44), SX(571); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+C2H4O(229)=SX(571) 5.000e-02 0.000 26.859 STICK
1633. CH3OX(44) + C2H4O(229) ⇔ SX(572) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.99
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = 8.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(572); CH3OX(44), SX(572); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+C2H4O(229)=SX(572) 5.000e-02 0.000 17.462 STICK
1634. CH3X(50) + C2H4O(229) ⇔ SX(573) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -44.87
G298 (kcal/mol) = 20.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(573); CH3X(50), SX(573); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(50)+C2H4O(229)=SX(573) 5.000e-02 0.000 17.462 STICK
1635. CH3X(50) + C2H4O(229) ⇔ SX(574) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -14.62
S298 (cal/mol*K) = -42.35
G298 (kcal/mol) = -2.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(574); CH3X(50), SX(574); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(50)+C2H4O(229)=SX(574) 5.000e-02 0.000 17.462 STICK
1636. CH3(36) + C2H5O(456) ⇔ CH4(39) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -77.39
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); C2H5O(456), C2H4O(229); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(36)+C2H5O(456)=CH4(39)+C2H4O(229) 1.692576e+13 -0.250 0.000
1637. CH3(36) + C2H5O(455) ⇔ CH4(39) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.49
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -87.75
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+C2H5O(455)=CH4(39)+C2H4O(229) 4.326064e+11 0.133 0.055
1638. CH3O2X(47) + C2H4O(229) ⇔ SX(575) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.94
S298 (cal/mol*K) = -44.48
G298 (kcal/mol) = 25.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(575); CH3O2X(47), SX(575); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(47)+C2H4O(229)=SX(575) 5.000e-02 0.000 17.462 STICK
1639. CH3O2X(47) + C2H4O(229) ⇔ SX(576) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -43.68
G298 (kcal/mol) = -2.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(576); CH3O2X(47), SX(576); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(47)+C2H4O(229)=SX(576) 5.000e-02 0.000 17.462 STICK
1640. CH3O2(55) + C2H5O(456) ⇔ CH4O2(169) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.05
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -69.45
! Template reaction: Disproportionation ! Flux pairs: CH3O2(55), CH4O2(169); C2H5O(456), C2H4O(229); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O2(55)+C2H5O(456)=CH4O2(169)+C2H4O(229) 2.350000e+12 0.000 0.000
1641. CH3O2(55) + C2H5O(455) ⇔ CH4O2(169) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.04
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -79.81
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(55)+C2H5O(455)=CH4O2(169)+C2H4O(229) 2.529580e+08 1.000 0.237
1642. HOCH2O(45) + C2H5O(456) ⇔ CH4O2(169) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.52
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HOCH2O(45)+C2H5O(456)=CH4O2(169)+C2H4O(229) 2.410000e+13 0.000 0.000
1643. HOCH2O(45) + C2H5O(455) ⇔ CH4O2(169) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.51
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -87.02
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H5O(455)=CH4O2(169)+C2H4O(229) 4.820000e+13 0.000 0.000
1644. H(23) + C2H4O(229) ⇔ H2(2) + C2H3O(524) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.6+6.5+7.1
Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3.1, Ea=(5203,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 235 CH3CHO_r1 + H <=> CH2CHO_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/CO;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -8.89
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); C2H4O(229), C2H3O(524); ! Matched reaction 235 CH3CHO_r1 + H <=> CH2CHO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/CO;H_rad] ! family: H_Abstraction H(23)+C2H4O(229)=H2(2)+C2H3O(524) 2.700000e+03 3.100 5.203
1645. H(23) + C2H4O(229) ⇔ H2(2) + C2H3O(417) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -16.15
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); C2H4O(229), C2H3O(417); ! Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;H_rad] ! family: H_Abstraction H(23)+C2H4O(229)=H2(2)+C2H3O(417) 1.300000e+05 2.580 1.219
1646. H(23) + C2H4O(229) ⇔ C2H5O(456) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2818 H + C2H4O-5 <=> C2H5O-5 in R_Addition_MultipleBond/training This reaction matched rate rule [Od_CO-CsH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -25.56
S298 (cal/mol*K) = -22.32
G298 (kcal/mol) = -18.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O(456); C2H4O(229), C2H5O(456); ! Matched reaction 2818 H + C2H4O-5 <=> C2H5O-5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Od_CO-CsH;HJ] ! family: R_Addition_MultipleBond H(23)+C2H4O(229)=C2H5O(456) 4.000000e+09 1.390 8.577
1647. H(23) + C2H4O(229) ⇔ C2H5O(455) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2782 H + C2H4O <=> C2H5O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-CsH_O;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.57
S298 (cal/mol*K) = -23.56
G298 (kcal/mol) = -8.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O(455); C2H4O(229), C2H5O(455); ! Matched reaction 2782 H + C2H4O <=> C2H5O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-CsH_O;HJ] ! family: R_Addition_MultipleBond H(23)+C2H4O(229)=C2H5O(455) 9.600000e+09 0.935 4.170
1648. CO(258) + C2H5O(456) ⇔ HCO(31) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -121.18
! Template reaction: Disproportionation ! Flux pairs: CO(258), C2H4O(229); C2H5O(456), HCO(31); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(258)+C2H5O(456)=HCO(31)+C2H4O(229) 1.045868e+13 0.000 0.000
1649. CO(258) + C2H5O(455) ⇔ HCO(31) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -133.64
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -131.54
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(258)+C2H5O(455)=HCO(31)+C2H4O(229) 3.620000e+12 0.000 0.000
1650. CH2O(259) + C2H3O(524) ⇔ HCO(31) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+6.0+6.0
Arrhenius(A=(1.75157e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(3.30379,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -85.83
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -84.34
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH2O(259)+C2H3O(524)=HCO(31)+C2H4O(229) 1.751572e+12 -0.047 0.790
1651. CH2O(259) + C2H3O(417) ⇔ HCO(31) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -79.13
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -77.08
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(259)+C2H3O(417)=HCO(31)+C2H4O(229) 1.810000e+14 0.000 0.000
1652. CH2O(6) + C2H3O(524) ⇔ HCO(31) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.70
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -8.03
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H3O(524), C2H4O(229); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H3O(524)=HCO(31)+C2H4O(229) 1.298364e+01 3.380 9.040
1653. CH2O(6) + C2H3O(417) ⇔ HCO(31) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 366 CH2O + C2H3O <=> C2H4O + HCO_r3 in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = -0.77
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H3O(417), C2H4O(229); ! Matched reaction 366 CH2O + C2H3O <=> C2H4O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;CO_pri_rad] ! family: H_Abstraction CH2O(6)+C2H3O(417)=HCO(31)+C2H4O(229) 1.810000e+11 0.000 12.920
1654. HCO(31) + C2H4O(229) ⇔ S(577) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.11
S298 (cal/mol*K) = -36.42
G298 (kcal/mol) = -6.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(577); C2H4O(229), S(577); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+C2H4O(229)=S(577) 4.000000e+09 1.390 8.577
1655. HCO(31) + C2H4O(229) ⇔ S(578) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.40
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = 13.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(578); C2H4O(229), S(578); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HCO(31)+C2H4O(229)=S(578) 5.200000e+11 0.000 22.450
1656. S(579) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -75.02
S298 (cal/mol*K) = 27.09
G298 (kcal/mol) = -83.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(579), C2H4O(229); S(579), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(579)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1657. S(580) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.83
S298 (cal/mol*K) = 27.63
G298 (kcal/mol) = -74.06
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(580), C2H4O(229); S(580), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(580)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1658. S(581) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.75
S298 (cal/mol*K) = 32.29
G298 (kcal/mol) = -72.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(581), C2H4O(229); S(581), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(581)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1659. S(582) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -105.62
S298 (cal/mol*K) = 31.66
G298 (kcal/mol) = -115.06
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(582), C2H4O(229); S(582), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(582)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1660. OCHCO(260) + C2H4O(229) ⇔ S(583) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO;mb_CO_HNd] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 57.06
S298 (cal/mol*K) = -43.80
G298 (kcal/mol) = 70.12
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(583); OCHCO(260), S(583); ! Estimated using template [CO;mb_CO] for rate rule [CO;mb_CO_HNd] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+C2H4O(229)=S(583) 2.319000e-01 3.416 77.107
1661. OCHCO(260) + C2H4O(229) ⇔ S(584) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_OC_HNd] Euclidian distance = 2.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -1.24
S298 (cal/mol*K) = -41.95
G298 (kcal/mol) = 11.26
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(584); OCHCO(260), S(584); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_OC_HNd] ! Euclidian distance = 2.0 ! family: 2+2_cycloaddition_CO OCHCO(260)+C2H4O(229)=S(584) 2.319000e-01 3.416 77.107
1662. OCCO(270) + C2H5O(456) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.04
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = -47.31
! Template reaction: Disproportionation ! Flux pairs: OCCO(270), C2H4O(229); C2H5O(456), OCHCO(260); ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(270)+C2H5O(456)=OCHCO(260)+C2H4O(229) 1.698000e+14 0.000 0.000
1663. OCCO(270) + C2H5O(455) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.03
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = -57.67
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(270)+C2H5O(455)=OCHCO(260)+C2H4O(229) 1.714799e+12 0.200 -0.100
1664. S(276) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -52.90
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -52.42
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(276)+C2H3O(524)=OCHCO(260)+C2H4O(229) 5.946310e+12 0.000 0.000
1665. S(276) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.20
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.17
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(276)+C2H3O(417)=OCHCO(260)+C2H4O(229) 1.810000e+14 0.000 0.000
1666. S(277) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.2+6.3
Arrhenius(A=(3.31991e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.85
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -77.21
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H3O(524)=OCHCO(260)+C2H4O(229) 3.319906e+12 -0.047 1.024
1667. S(277) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.15
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -69.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(277)+C2H3O(417)=OCHCO(260)+C2H4O(229) 3.620000e+14 0.000 0.000
1668. S(278) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+6.0+6.0
Arrhenius(A=(1.75157e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(3.30379,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -80.82
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -78.14
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_Rrad_birad] for rate rule [C_rad/H2/CO;XH_s_Rbirad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation S(278)+C2H3O(524)=OCHCO(260)+C2H4O(229) 1.751572e+12 -0.047 0.790
1669. S(278) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -74.12
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -70.88
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation S(278)+C2H3O(417)=OCHCO(260)+C2H4O(229) 1.810000e+14 0.000 0.000
1670. S(193) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/CO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.00
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -9.12
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H3O(524), C2H4O(229); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/CO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H3O(524)=OCHCO(260)+C2H4O(229) 7.600000e+11 0.000 7.210
1671. S(193) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_H;CO_rad/Cs] for rate rule [CO/H/OneDe;CO_rad/Cs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -1.86
! Template reaction: H_Abstraction ! Flux pairs: S(193), OCHCO(260); C2H3O(417), C2H4O(229); ! Estimated using template [CO_H;CO_rad/Cs] for rate rule [CO/H/OneDe;CO_rad/Cs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(193)+C2H3O(417)=OCHCO(260)+C2H4O(229) 1.810000e+11 0.000 12.920
1672. OCHCO(260) + C2H4O(229) ⇔ S(585) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_rad/OneDe] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = -38.06
G298 (kcal/mol) = -2.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(585); C2H4O(229), S(585); ! Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_rad/OneDe] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond OCHCO(260)+C2H4O(229)=S(585) 4.000000e+09 1.390 8.577
1673. OCHCO(260) + C2H4O(229) ⇔ S(586) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-CsH_O;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.68
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 12.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(586); C2H4O(229), S(586); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-CsH_O;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OCHCO(260)+C2H4O(229)=S(586) 5.200000e+11 0.000 22.450
1674. S(587) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+8.5+9.6+10.0
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(79.3231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = 34.28
G298 (kcal/mol) = -71.91
! Template reaction: Retroene ! Flux pairs: S(587), OCHCO(260); S(587), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(587)=OCHCO(260)+C2H4O(229) 6.598280e+17 -1.733 18.959
1675. S(588) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.1+4.5+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(215.659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 14.91
S298 (cal/mol*K) = 36.70
G298 (kcal/mol) = 3.98
! Template reaction: Retroene ! Flux pairs: S(588), OCHCO(260); S(588), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(588)=OCHCO(260)+C2H4O(229) 3.299140e+17 -1.733 51.544
1676. S(589) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -35.01
S298 (cal/mol*K) = 36.10
G298 (kcal/mol) = -45.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(589), C2H4O(229); S(589), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(589)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1677. S(590) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -42.50
S298 (cal/mol*K) = 41.56
G298 (kcal/mol) = -54.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(590), C2H4O(229); S(590), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(590)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1678. S(591) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.75
S298 (cal/mol*K) = 32.29
G298 (kcal/mol) = -72.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(591), C2H4O(229); S(591), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(591)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1679. S(592) ⇔ OCHCO(260) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -126.67
S298 (cal/mol*K) = 28.58
G298 (kcal/mol) = -135.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(592), C2H4O(229); S(592), OCHCO(260); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(592)=OCHCO(260)+C2H4O(229) 5.000000e+12 0.000 0.000
1680. OCHCO(260) + C2H4O(229) ⇔ S(593) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -3.62
S298 (cal/mol*K) = -43.20
G298 (kcal/mol) = 9.25
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(593); C2H4O(229), S(593); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(260)+C2H4O(229)=S(593) 2.319000e-01 3.416 77.107
1681. OCHCO(260) + C2H4O(229) ⇔ S(594) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 11.92
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = 24.06
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(260), S(594); C2H4O(229), S(594); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(260)+C2H4O(229)=S(594) 2.319000e-01 3.416 77.107
1682. S(279) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -56.49
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H3O(524)=OCHCO(260)+C2H4O(229) 5.701410e+11 0.000 6.000
1683. S(279) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.39
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -49.23
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(279)+C2H3O(417)=OCHCO(260)+C2H4O(229) 3.620000e+14 0.000 0.000
1684. S(280) + C2H3O(524) ⇔ OCHCO(260) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/CO] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.76
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -23.28
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H3O(524), C2H4O(229); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/CO] ! Euclidian distance = 1.0 ! family: H_Abstraction S(280)+C2H3O(524)=OCHCO(260)+C2H4O(229) 6.500000e-03 4.245 7.200
1685. S(280) + C2H3O(417) ⇔ OCHCO(260) + C2H4O(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/Cs] for rate rule [O/H/OneDeC;CO_rad/Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -16.02
! Template reaction: H_Abstraction ! Flux pairs: S(280), OCHCO(260); C2H3O(417), C2H4O(229); ! Estimated using template [O_sec;CO_rad/Cs] for rate rule [O/H/OneDeC;CO_rad/Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction S(280)+C2H3O(417)=OCHCO(260)+C2H4O(229) 1.582731e-04 4.663 41.320
1686. OCHCO(260) + C2H4O(229) ⇔ S(595) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-10.9-5.0-2.0
Arrhenius(A=(22803.5,'m^3/(mol*s)'), n=0.695, Ea=(332.731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 family: R_Addition_MultipleBond Ea raised from 330.4 to 332.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.98
S298 (cal/mol*K) = -35.38
G298 (kcal/mol) = 89.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(595); C2H4O(229), S(595); ! Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] ! Euclidian distance = 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 330.4 to 332.7 kJ/mol to match endothermicity of reaction. OCHCO(260)+C2H4O(229)=S(595) 2.280351e+10 0.695 79.525
1687. OCHCO(260) + C2H4O(229) ⇔ S(596) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+0.1+1.7+2.6
Arrhenius(A=(0.0742866,'m^3/(mol*s)'), n=1.743, Ea=(77.4229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;O_rad/OneDe] + [CO-CsH_O;OJ_sec] for rate rule [CO-CsH_O;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 15.05
S298 (cal/mol*K) = -39.09
G298 (kcal/mol) = 26.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(260), S(596); C2H4O(229), S(596); ! Estimated using average of templates [CO_O;O_rad/OneDe] + [CO-CsH_O;OJ_sec] for rate rule [CO-CsH_O;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OCHCO(260)+C2H4O(229)=S(596) 7.428661e+04 1.743 18.505
1688. S(597) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+10.2+10.7+10.9
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(46.3934,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -91.66
S298 (cal/mol*K) = 29.74
G298 (kcal/mol) = -100.52
! Template reaction: Retroene ! Flux pairs: S(597), C2H4O(229); S(597), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(597)=OCHCO(260)+C2H4O(229) 6.598280e+17 -1.733 11.088
1689. S(598) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+4.7+6.9+8.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(146.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -18.52
S298 (cal/mol*K) = 33.62
G298 (kcal/mol) = -28.54
! Template reaction: Retroene ! Flux pairs: S(598), C2H4O(229); S(598), OCHCO(260); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(598)=OCHCO(260)+C2H4O(229) 3.299140e+17 -1.733 35.021
1690. S(599) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+7.9+9.1+9.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(84.2354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -57.92
S298 (cal/mol*K) = 35.36
G298 (kcal/mol) = -68.45
! Template reaction: Retroene ! Flux pairs: S(599), OCHCO(260); S(599), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(599)=OCHCO(260)+C2H4O(229) 3.299140e+17 -1.733 20.133
1691. S(600) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+3.2+5.9+7.3
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(137.645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 37.20
G298 (kcal/mol) = -17.35
! Template reaction: Retroene ! Flux pairs: S(600), OCHCO(260); S(600), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(600)=OCHCO(260)+C2H4O(229) 1.855310e+05 1.696 32.898
1692. S(601) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+2.5+5.4+6.9
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(188.893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 2.81
S298 (cal/mol*K) = 36.59
G298 (kcal/mol) = -8.09
! Template reaction: Retroene ! Flux pairs: S(601), OCHCO(260); S(601), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(601)=OCHCO(260)+C2H4O(229) 3.299140e+17 -1.733 45.147
1693. S(602) ⇔ OCHCO(260) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+2.7+5.7+7.2
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(151.406,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = 0.46
S298 (cal/mol*K) = 38.67
G298 (kcal/mol) = -11.06
! Template reaction: Retroene ! Flux pairs: S(602), OCHCO(260); S(602), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(602)=OCHCO(260)+C2H4O(229) 3.710620e+05 1.696 36.187
1694. SX(186) + C2H4O(229) ⇔ SX(603) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(95.4541,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 91.6 to 95.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.88
S298 (cal/mol*K) = -38.40
G298 (kcal/mol) = 33.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(603); SX(186), SX(603); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 91.6 to 95.5 kJ/mol to match endothermicity of reaction. SX(186)+C2H4O(229)=SX(603) 5.000e-02 0.000 22.814 STICK
1695. SX(186) + C2H4O(229) ⇔ SX(604) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -43.20
G298 (kcal/mol) = -9.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(604); SX(186), SX(604); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(186)+C2H4O(229)=SX(604) 5.000e-02 0.000 17.462 STICK
1696. C2H5O(456) + C2H5O(456) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.91
S298 (cal/mol*K) = -6.42
G298 (kcal/mol) = -68.00
! Template reaction: Disproportionation ! Flux pairs: C2H5O(456), C2H6O(234); C2H5O(456), C2H4O(229); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H5O(456)+C2H5O(456)=C2H4O(229)+C2H6O(234) 2.350000e+12 0.000 0.000
1697. C2H5O(455) + C2H5O(456) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -78.36
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(455)+C2H5O(456)=C2H4O(229)+C2H6O(234) 2.529580e+08 1.000 0.237 DUPLICATE
1698. C2H5O(457) + C2H5O(456) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -77.02
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -74.71
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O(457)+C2H5O(456)=C2H4O(229)+C2H6O(234) 2.410000e+12 0.000 0.000
1699. C2H5O(457) + C2H5O(455) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -85.07
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(457)+C2H5O(455)=C2H4O(229)+C2H6O(234) 2.900000e+12 0.000 0.000
1700. C2H5O(455) + C2H5O(456) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -79.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -78.36
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O(455)+C2H5O(456)=C2H4O(229)+C2H6O(234) 2.410000e+13 0.000 0.000 DUPLICATE
1701. C2H5O(455) + C2H5O(455) ⇔ C2H4O(229) + C2H6O(234) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.89
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -88.72
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O(455)+C2H5O(455)=C2H4O(229)+C2H6O(234) 4.820000e+13 0.000 0.000
1702. C2H4O(229) + SX(408) ⇔ SX(605) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(86.9766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 84.5 to 87.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.21
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = 31.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(605); SX(408), SX(605); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 84.5 to 87.0 kJ/mol to match endothermicity of reaction. C2H4O(229)+SX(408)=SX(605) 5.000e-02 0.000 20.788 STICK
1703. C2H4O(229) + SX(408) ⇔ SX(606) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -36.81
G298 (kcal/mol) = -0.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(606); SX(408), SX(606); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond C2H4O(229)+SX(408)=SX(606) 5.000e-02 0.000 17.462 STICK
1704. S(607) ⇔ C2H4O(229) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -77.56
S298 (cal/mol*K) = 36.37
G298 (kcal/mol) = -88.40
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(607), C2H4O(229); S(607), C2H4O(229); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(607)=C2H4O(229)+C2H4O(229) 5.000000e+12 0.000 0.000
1705. S(608) ⇔ C2H4O(229) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.59
S298 (cal/mol*K) = 30.79
G298 (kcal/mol) = -77.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(608), C2H4O(229); S(608), C2H4O(229); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(608)=C2H4O(229)+C2H4O(229) 5.000000e+12 0.000 0.000
1706. S(609) ⇔ C2H4O(229) + C2H4O(229) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -120.66
S298 (cal/mol*K) = 32.96
G298 (kcal/mol) = -130.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(609), C2H4O(229); S(609), C2H4O(229); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(609)=C2H4O(229)+C2H4O(229) 5.000000e+12 0.000 0.000
1707. C2H4O(229) + C2H4O(229) ⇔ S(610) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 62.81
S298 (cal/mol*K) = -50.84
G298 (kcal/mol) = 77.96
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(610); C2H4O(229), S(610); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO C2H4O(229)+C2H4O(229)=S(610) 1.159500e-01 3.416 77.107
1708. C2H4O(229) + C2H4O(229) ⇔ S(611) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = -48.16
G298 (kcal/mol) = 20.20
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: C2H4O(229), S(611); C2H4O(229), S(611); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO C2H4O(229)+C2H4O(229)=S(611) 1.159500e-01 3.416 77.107
1709. C2H3O(524) + C2H5O(456) ⇔ C2H4O(229) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -70.56
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = -69.37
! Template reaction: Disproportionation ! Flux pairs: C2H3O(524), C2H4O(229); C2H5O(456), C2H4O(229); ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O(524)+C2H5O(456)=C2H4O(229)+C2H4O(229) 5.946310e+12 0.000 0.000
1710. C2H3O(524) + C2H5O(455) ⇔ C2H4O(229) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.55
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -79.73
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(524)+C2H5O(455)=C2H4O(229)+C2H4O(229) 2.008897e+12 0.000 -0.043
1711. C2H3O(417) + C2H5O(456) ⇔ C2H4O(229) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -62.11
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H3O(417)+C2H5O(456)=C2H4O(229)+C2H4O(229) 1.810000e+14 0.000 0.000
1712. C2H3O(417) + C2H5O(455) ⇔ C2H4O(229) + C2H4O(229) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.85
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -72.47
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O(417)+C2H5O(455)=C2H4O(229)+C2H4O(229) 8.573997e+11 0.200 -0.100
1713. S(612) ⇔ C2H4O(229) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+8.7+9.7+10.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(74.7724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -65.31
S298 (cal/mol*K) = 36.28
G298 (kcal/mol) = -76.12
! Template reaction: Retroene ! Flux pairs: S(612), C2H4O(229); S(612), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(612)=C2H4O(229)+C2H4O(229) 6.598280e+17 -1.733 17.871
1714. S(613) ⇔ C2H4O(229) + C2H4O(229) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+1.9+5.1+6.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(199.744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = 40.16
G298 (kcal/mol) = -4.14
! Template reaction: Retroene ! Flux pairs: S(613), C2H4O(229); S(613), C2H4O(229); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(613)=C2H4O(229)+C2H4O(229) 3.299140e+17 -1.733 47.740
1715. X(1) + SX(525) ⇔ O*(11) + C2H4X(474) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = 25.93
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(525), O*(11); SX(525), C2H4X(474); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(525)=O*(11)+C2H4X(474) 1.641000e+20 0.000 57.651
1719. H*(10) + SX(525) ⇔ X(1) + SX(208) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.90
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = 30.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), SX(208); SX(525), SX(208); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+SX(525)=X(1)+SX(208) 2.122000e+23 0.000 23.983
1725. O*(11) + SX(525) ⇔ H*(10) + SX(113) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+8.3+11.6+13.2
SurfaceArrhenius(A=(7.30992e+15,'m^2/(mol*s)'), n=0.639876, Ea=(181.711,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 181.4 to 181.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.36
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = 51.97
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 181.4 to 181.7 kJ/mol to match endothermicity of reaction. O*(11)+SX(525)=H*(10)+SX(113) 7.309916e+19 0.640 43.430
1726. O*(11) + SX(525) ⇔ H*(10) + SX(191) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43664e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.43
S298 (cal/mol*K) = -24.52
G298 (kcal/mol) = 9.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(525)=H*(10)+SX(191) 2.436639e+19 0.640 28.743
1727. OH*(12) + SX(525) ⇔ X(1) + SX(215) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.1+11.6+12.4
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(92.3771,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 3.61
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(215); SX(525), SX(215); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW OH*(12)+SX(525)=X(1)+SX(215) 4.663940e+19 -0.258 22.079
1728. OH*(12) + SX(525) ⇔ X(1) + SX(561) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+8.7+12.3+14.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(207.226,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 203.8 to 207.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.72
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 55.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(561); SX(525), SX(561); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 203.8 to 207.2 kJ/mol to match endothermicity of reaction. OH*(12)+SX(525)=X(1)+SX(561) 3.234000e+23 0.000 49.528
1729. OH*(12) + SX(525) ⇔ O*(11) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+12.4+13.7+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(73.697,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 73.2 to 73.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.48
S298 (cal/mol*K) = -35.28
G298 (kcal/mol) = 28.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 73.2 to 73.7 kJ/mol to match endothermicity of reaction. OH*(12)+SX(525)=O*(11)+SX(208) 1.814000e+20 0.000 17.614
1731. H2O*(13) + SX(525) ⇔ OH*(12) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+5.3+8.4+10.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(165.397,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 39.53
S298 (cal/mol*K) = -43.67
G298 (kcal/mol) = 52.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(525)=OH*(12)+SX(208) 1.139463e+14 1.299 39.531
1733. H2O*(13) + SX(525) ⇔ H*(10) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.16
S298 (cal/mol*K) = -33.19
G298 (kcal/mol) = 26.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(525)=H*(10)+SX(215) 1.139463e+14 1.299 22.165
1734. H2O*(13) + SX(525) ⇔ H*(10) + SX(561) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1-0.9+4.3+6.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(284.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 281.8 to 284.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.35
S298 (cal/mol*K) = -34.45
G298 (kcal/mol) = 77.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 281.8 to 284.4 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(525)=H*(10)+SX(561) 1.139463e+14 1.299 67.974
1735. CO*(14) + SX(525) ⇔ CH3X(50) + SX(181) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+8.9+11.4+12.7
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(131.991,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 131.7 to 132.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.47
S298 (cal/mol*K) = -21.18
G298 (kcal/mol) = 37.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 131.7 to 132.0 kJ/mol to match endothermicity of reaction. CO*(14)+SX(525)=CH3X(50)+SX(181) 1.036968e+17 0.937 31.547
1739. CO*(14) + SX(525) ⇔ H*(10) + SX(614) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.09
S298 (cal/mol*K) = -21.84
G298 (kcal/mol) = 26.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(525)=H*(10)+SX(614) 3.110904e+17 0.937 29.088
1740. CO*(14) + SX(525) ⇔ H*(10) + SX(429) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.67
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = 23.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(525)=H*(10)+SX(429) 1.036968e+17 0.937 29.088
1741. CO2*(15) + SX(525) ⇔ CH3X(50) + C2HO3X(86) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+3.6+7.3+9.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(197.408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 195.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.61
S298 (cal/mol*K) = -29.31
G298 (kcal/mol) = 55.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 195.0 to 197.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(525)=CH3X(50)+C2HO3X(86) 1.139463e+14 1.299 47.182
1743. CO2*(15) + SX(525) ⇔ HCO*(16) + SX(191) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.97
S298 (cal/mol*K) = -33.96
G298 (kcal/mol) = 18.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(525)=HCO*(16)+SX(191) 1.139463e+14 1.299 22.165
1745. CO2*(15) + SX(525) ⇔ H*(10) + SX(615) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.5+11.4+12.4
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(94.3913,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 92.7 to 94.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.38
S298 (cal/mol*K) = -33.23
G298 (kcal/mol) = 31.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 92.7 to 94.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(525)=H*(10)+SX(615) 3.418390e+14 1.299 22.560
1746. CO2*(15) + SX(525) ⇔ H*(10) + SX(420) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.5+9.9+11.1
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(123.851,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 120.4 to 123.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.77
S298 (cal/mol*K) = -33.65
G298 (kcal/mol) = 38.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 120.4 to 123.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(525)=H*(10)+SX(420) 1.139463e+14 1.299 29.601
1747. CO2*(15) + SX(525) ⇔ CH3X(50) + C2HO3X(87) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.6+10.6+11.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(102.313,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 98.6 to 102.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.56
S298 (cal/mol*K) = -25.96
G298 (kcal/mol) = 31.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 98.6 to 102.3 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(525)=CH3X(50)+C2HO3X(87) 1.139463e+14 1.299 24.453
1749. CO2*(15) + SX(525) ⇔ HCO*(16) + SX(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.46
S298 (cal/mol*K) = -30.03
G298 (kcal/mol) = 17.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(525)=HCO*(16)+SX(52) 1.139463e+14 1.299 22.165
1751. CO2*(15) + SX(525) ⇔ H*(10) + SX(616) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+9.0+11.0+12.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(103.627,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 97.9 to 103.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.39
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = 33.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 97.9 to 103.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(525)=H*(10)+SX(616) 3.418390e+14 1.299 24.767
1752. CO2*(15) + SX(525) ⇔ H*(10) + SX(421) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.38
S298 (cal/mol*K) = -29.78
G298 (kcal/mol) = 16.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(525)=H*(10)+SX(421) 1.139463e+14 1.299 22.165
1753. HCO*(16) + SX(525) ⇔ X(1) + SX(562) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.6+13.2+14.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(151.243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 150.6 to 151.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.99
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = 46.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(562); SX(525), SX(562); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 150.6 to 151.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(525)=X(1)+SX(562) 3.061600e+22 0.000 36.148
1754. HCO*(16) + SX(525) ⇔ X(1) + SX(563) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = -35.19
G298 (kcal/mol) = 2.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(563); SX(525), SX(563); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+SX(525)=X(1)+SX(563) 3.234000e+23 0.000 18.910
1755. HCO*(16) + SX(525) ⇔ CO*(14) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+12.6+13.8+14.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(69.6422,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -37.41
G298 (kcal/mol) = 27.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(525)=CO*(14)+SX(208) 1.814000e+20 0.000 16.645
1757. HCOO*(17) + SX(525) ⇔ X(1) + SX(564) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -14.63
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -6.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(564); SX(525), SX(564); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+SX(525)=X(1)+SX(564) 2.176000e+22 0.000 2.998
1758. HCOO*(17) + SX(525) ⇔ X(1) + SX(565) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 12.47
S298 (cal/mol*K) = -30.79
G298 (kcal/mol) = 21.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(565); SX(525), SX(565); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOO*(17)+SX(525)=X(1)+SX(565) 3.234000e+23 0.000 18.910
1759. HCOO*(17) + SX(525) ⇔ O*(11) + SX(562) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+12.4+13.7+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(73.7321,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 70.2 to 73.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.78
S298 (cal/mol*K) = -41.06
G298 (kcal/mol) = 29.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 70.2 to 73.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(525)=O*(11)+SX(562) 1.814000e+20 0.000 17.622
1760. HCOO*(17) + SX(525) ⇔ O*(11) + SX(563) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -26.79
S298 (cal/mol*K) = -42.32
G298 (kcal/mol) = -14.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+SX(525)=O*(11)+SX(563) 1.814000e+20 0.000 9.685
1761. COOH*(18) + SX(525) ⇔ X(1) + SX(566) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+14.6+15.9+16.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(74.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 70.0 to 74.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.73
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = 27.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(566); SX(525), SX(566); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 70.0 to 74.8 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(525)=X(1)+SX(566) 3.061600e+22 0.000 17.871
1762. COOH*(18) + SX(525) ⇔ X(1) + SX(567) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -40.19
G298 (kcal/mol) = -8.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(567); SX(525), SX(567); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+SX(525)=X(1)+SX(567) 3.234000e+23 0.000 18.910
1763. COOH*(18) + SX(525) ⇔ CO*(14) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.30
S298 (cal/mol*K) = -29.91
G298 (kcal/mol) = 6.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(525)=CO*(14)+SX(215) 1.814000e+20 0.000 9.685
1764. COOH*(18) + SX(525) ⇔ CO*(14) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+5.4+9.0+10.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(207.217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 204.5 to 207.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.89
S298 (cal/mol*K) = -31.18
G298 (kcal/mol) = 58.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 204.5 to 207.2 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(525)=CO*(14)+SX(561) 1.814000e+20 0.000 49.526
1765. CH2O*(19) + SX(525) ⇔ CH3X(50) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+4.3+7.6+9.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(179.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.92
S298 (cal/mol*K) = -45.55
G298 (kcal/mol) = 56.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=CH3X(50)+SX(113) 5.697317e+13 1.299 42.921
1767. CH2O*(19) + SX(525) ⇔ HCO*(16) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.45
S298 (cal/mol*K) = -45.80
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=HCO*(16)+SX(208) 5.697317e+13 1.299 22.165 DUPLICATE
1769. CH2O*(19) + SX(525) ⇔ H*(10) + SX(617) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+7.1+9.7+11.0
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(135.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 134.0 to 135.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.03
S298 (cal/mol*K) = -46.10
G298 (kcal/mol) = 45.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 134.0 to 135.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(525)=H*(10)+SX(617) 1.709195e+14 1.299 32.276
1770. CH2O*(19) + SX(525) ⇔ H*(10) + SX(422) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+7.8+10.0+11.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(111.358,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 110.3 to 111.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -50.09
G298 (kcal/mol) = 41.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 110.3 to 111.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(525)=H*(10)+SX(422) 5.697317e+13 1.299 26.615
1771. CH2O*(19) + SX(525) ⇔ CH3X(50) + SX(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.13
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = 13.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=CH3X(50)+SX(51) 5.697317e+13 1.299 22.165
1773. CH2O*(19) + SX(525) ⇔ HCO*(16) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = 8.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=HCO*(16)+SX(209) 5.697317e+13 1.299 22.165
1775. CH2O*(19) + SX(525) ⇔ H*(10) + SX(618) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = -46.96
G298 (kcal/mol) = 24.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=H*(10)+SX(618) 1.709195e+14 1.299 22.165
1776. CH2O*(19) + SX(525) ⇔ H*(10) + SX(423) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.97
S298 (cal/mol*K) = -50.54
G298 (kcal/mol) = -0.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=H*(10)+SX(423) 5.697317e+13 1.299 22.165
1777. CH2O*(19) + SX(525) ⇔ HCO*(16) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.45
S298 (cal/mol*K) = -45.80
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=HCO*(16)+SX(208) 1.139463e+14 1.299 22.165 DUPLICATE
1779. CH2O*(19) + SX(525) ⇔ H*(10) + SX(562) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.7+11.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(127.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 127.8 to 127.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.54
S298 (cal/mol*K) = -48.87
G298 (kcal/mol) = 45.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 127.8 to 127.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(525)=H*(10)+SX(562) 1.139463e+14 1.299 30.547
1780. CH2O*(19) + SX(525) ⇔ H*(10) + SX(563) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -13.03
S298 (cal/mol*K) = -50.13
G298 (kcal/mol) = 1.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(525)=H*(10)+SX(563) 1.139463e+14 1.299 22.165
1781. CH3O*(20) + SX(525) ⇔ X(1) + SX(226) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.4+17.4+17.7+17.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(18.6101,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 16.8 to 18.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.01
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = 10.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(226); SX(525), SX(226); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 16.8 to 18.6 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(525)=X(1)+SX(226) 2.176000e+22 0.000 4.448
1782. CH3O*(20) + SX(525) ⇔ X(1) + SX(568) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+8.9+12.4+14.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(203.184,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 201.1 to 203.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.06
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 54.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(568); SX(525), SX(568); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 201.1 to 203.2 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(525)=X(1)+SX(568) 3.234000e+23 0.000 48.562
1783. CH3O*(20) + SX(525) ⇔ O*(11) + SX(573) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+13.9+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.8389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 44.7 to 44.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.69
S298 (cal/mol*K) = -37.04
G298 (kcal/mol) = 21.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 44.7 to 44.8 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(525)=O*(11)+SX(573) 1.814000e+20 0.000 10.717
1784. CH3O*(20) + SX(525) ⇔ O*(11) + SX(574) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.35
S298 (cal/mol*K) = -34.51
G298 (kcal/mol) = -1.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(20)+SX(525)=O*(11)+SX(574) 1.814000e+20 0.000 9.685
1785. CH3O2*(21) + SX(525) ⇔ X(1) + SX(569) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -8.57
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = -0.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(569); SX(525), SX(569); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH3O2*(21)+SX(525)=X(1)+SX(569) 2.176000e+22 0.000 2.998
1786. CH3O2*(21) + SX(525) ⇔ X(1) + SX(570) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+11.5+14.2+15.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(153.431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 148.5 to 153.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.49
S298 (cal/mol*K) = -30.11
G298 (kcal/mol) = 44.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(570); SX(525), SX(570); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.5 to 153.4 kJ/mol to match endothermicity of reaction. CH3O2*(21)+SX(525)=X(1)+SX(570) 3.234000e+23 0.000 36.671
1787. CH3O2*(21) + SX(525) ⇔ O*(11) + SX(571) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.65
S298 (cal/mol*K) = -39.49
G298 (kcal/mol) = 17.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH3O2*(21)+SX(525)=O*(11)+SX(571) 1.814000e+20 0.000 9.685
1788. CH3O2*(21) + SX(525) ⇔ O*(11) + SX(572) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.19
S298 (cal/mol*K) = -43.41
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O2*(21)+SX(525)=O*(11)+SX(572) 1.814000e+20 0.000 9.685
1789. CH3OH*(22) + SX(525) ⇔ OH*(12) + SX(573) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.6+9.8+11.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(116.682,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.89
S298 (cal/mol*K) = -43.67
G298 (kcal/mol) = 40.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=OH*(12)+SX(573) 5.697317e+13 1.299 27.888
1790. CH3OH*(22) + SX(525) ⇔ OH*(12) + SX(574) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = -41.14
G298 (kcal/mol) = 18.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=OH*(12)+SX(574) 5.697317e+13 1.299 22.165
1791. CH3OH*(22) + SX(525) ⇔ CH3O*(20) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+6.1+8.8+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(145.113,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 34.68
S298 (cal/mol*K) = -41.90
G298 (kcal/mol) = 47.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=CH3O*(20)+SX(208) 5.697317e+13 1.299 34.683
1793. CH3OH*(22) + SX(525) ⇔ CH3X(50) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.60
S298 (cal/mol*K) = -26.10
G298 (kcal/mol) = 23.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=CH3X(50)+SX(215) 5.697317e+13 1.299 22.165
1794. CH3OH*(22) + SX(525) ⇔ CH3X(50) + SX(561) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9-1.0+4.1+6.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(279.606,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 279.4 to 279.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.79
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 74.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 279.4 to 279.6 kJ/mol to match endothermicity of reaction. CH3OH*(22)+SX(525)=CH3X(50)+SX(561) 5.697317e+13 1.299 66.827
1795. CH3OH*(22) + SX(525) ⇔ CH3OX(44) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.00
S298 (cal/mol*K) = -41.69
G298 (kcal/mol) = 33.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=CH3OX(44)+SX(208) 1.709195e+14 1.299 22.165
1797. CH3OH*(22) + SX(525) ⇔ H*(10) + SX(571) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+7.7+10.1+11.3
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(122.826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.36
S298 (cal/mol*K) = -39.50
G298 (kcal/mol) = 41.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=H*(10)+SX(571) 1.709195e+14 1.299 29.356
1798. CH3OH*(22) + SX(525) ⇔ H*(10) + SX(572) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.49
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 12.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=H*(10)+SX(572) 1.709195e+14 1.299 22.165
1799. CH3OH*(22) + SX(525) ⇔ H*(10) + SX(226) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = -31.40
G298 (kcal/mol) = 27.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(22)+SX(525)=H*(10)+SX(226) 5.697317e+13 1.299 22.165
1800. CH3OH*(22) + SX(525) ⇔ H*(10) + SX(568) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8+0.1+4.8+7.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(259.496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 258.7 to 259.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.84
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = 71.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 258.7 to 259.5 kJ/mol to match endothermicity of reaction. CH3OH*(22)+SX(525)=H*(10)+SX(568) 5.697317e+13 1.299 62.021
1801. H2X(48) + SX(525) ⇔ H*(10) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.26
S298 (cal/mol*K) = -52.19
G298 (kcal/mol) = 32.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(48)+SX(525)=H*(10)+SX(208) 1.139463e+14 1.299 22.165
1803. CH2O2X(49) + SX(525) ⇔ CH3X(50) + SX(139) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+5.2+8.2+9.8
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(161.831,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 159.6 to 161.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.13
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = 43.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 159.6 to 161.8 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=CH3X(50)+SX(139) 5.697317e+13 1.299 38.679
1805. CH2O2X(49) + SX(525) ⇔ HCO*(16) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.42
S298 (cal/mol*K) = -21.21
G298 (kcal/mol) = 16.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=HCO*(16)+SX(215) 5.697317e+13 1.299 22.165 DUPLICATE
1807. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(619) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.5+10.6+11.7
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(107.832,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 105.4 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.19
S298 (cal/mol*K) = -20.81
G298 (kcal/mol) = 31.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 105.4 to 107.8 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=H*(10)+SX(619) 1.709195e+14 1.299 25.772
1808. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(424) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.6+10.5+11.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(96.5593,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 93.3 to 96.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.30
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 29.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 93.3 to 96.6 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=H*(10)+SX(424) 5.697317e+13 1.299 23.078
1809. CH2O2X(49) + SX(525) ⇔ CH3X(50) + SX(140) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.58
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 19.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=CH3X(50)+SX(140) 5.697317e+13 1.299 22.165
1811. CH2O2X(49) + SX(525) ⇔ HCO*(16) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.25
S298 (cal/mol*K) = -24.79
G298 (kcal/mol) = 18.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=HCO*(16)+SX(154) 5.697317e+13 1.299 22.165
1813. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(620) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+8.2+10.4+11.6
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(113.022,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 110.3 to 113.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.35
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 33.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 110.3 to 113.0 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=H*(10)+SX(620) 1.709195e+14 1.299 27.013
1814. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(425) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = -26.80
G298 (kcal/mol) = 4.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=H*(10)+SX(425) 5.697317e+13 1.299 22.165
1815. CH2O2X(49) + SX(525) ⇔ OH*(12) + SX(562) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+3.0+6.8+8.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(204.532,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 48.88
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = 59.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=OH*(12)+SX(562) 5.697317e+13 1.299 48.884
1816. CH2O2X(49) + SX(525) ⇔ OH*(12) + SX(563) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.31
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 16.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=OH*(12)+SX(563) 5.697317e+13 1.299 22.165
1817. CH2O2X(49) + SX(525) ⇔ HCOO*(17) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+2.8+6.7+8.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(207.485,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 49.59
S298 (cal/mol*K) = -28.97
G298 (kcal/mol) = 58.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=HCOO*(17)+SX(208) 5.697317e+13 1.299 49.590
1819. CH2O2X(49) + SX(525) ⇔ HCO*(16) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.42
S298 (cal/mol*K) = -21.21
G298 (kcal/mol) = 16.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=HCO*(16)+SX(215) 5.697317e+13 1.299 22.165 DUPLICATE
1820. CH2O2X(49) + SX(525) ⇔ HCO*(16) + SX(561) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+0.0+4.8+7.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(260.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 257.8 to 260.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.61
S298 (cal/mol*K) = -22.47
G298 (kcal/mol) = 68.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 257.8 to 260.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=HCO*(16)+SX(561) 5.697317e+13 1.299 62.260
1821. CH2O2X(49) + SX(525) ⇔ COOH*(18) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.2+9.6+10.8
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(122.884,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.37
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 37.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=COOH*(18)+SX(208) 5.697317e+13 1.299 29.370
1823. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(566) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.9+10.1+11.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(109.258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 105.4 to 109.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.20
S298 (cal/mol*K) = -32.62
G298 (kcal/mol) = 34.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 105.4 to 109.3 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=H*(10)+SX(566) 5.697317e+13 1.299 26.113
1824. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(567) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -11.68
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -0.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=H*(10)+SX(567) 5.697317e+13 1.299 22.165
1825. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(564) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 21.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(49)+SX(525)=H*(10)+SX(564) 5.697317e+13 1.299 22.165
1826. CH2O2X(49) + SX(525) ⇔ H*(10) + SX(565) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+4.4+7.7+9.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(177.365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 172.2 to 177.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = 49.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 172.2 to 177.4 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(525)=H*(10)+SX(565) 5.697317e+13 1.299 42.391
1827. CH3OX(44) + SX(525) ⇔ X(1) + SX(571) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.1+14.2+15.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(122.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 29.26
S298 (cal/mol*K) = -28.67
G298 (kcal/mol) = 37.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(571); SX(525), SX(571); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3OX(44)+SX(525)=X(1)+SX(571) 3.061600e+22 0.000 29.259
1828. CH3OX(44) + SX(525) ⇔ X(1) + SX(572) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.59
S298 (cal/mol*K) = -32.59
G298 (kcal/mol) = 9.13
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(572); SX(525), SX(572); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3OX(44)+SX(525)=X(1)+SX(572) 3.234000e+23 0.000 18.910
1829. CH3OX(44) + SX(525) ⇔ CH2X(54) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+8.4+11.0+12.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(151.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 150.6 to 151.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.99
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 42.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 150.6 to 151.2 kJ/mol to match endothermicity of reaction. CH3OX(44)+SX(525)=CH2X(54)+SX(215) 1.814000e+20 0.000 36.135
1830. CH3OX(44) + SX(525) ⇔ CH2X(54) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-2.9+3.5+6.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(366.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 364.7 to 366.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.17
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 94.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 364.7 to 366.2 kJ/mol to match endothermicity of reaction. CH3OX(44)+SX(525)=CH2X(54)+SX(561) 1.814000e+20 0.000 87.528
1831. CH3OX(44) + SX(525) ⇔ CH2OX(167) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+6.1+9.6+11.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(200.916,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 48.02
S298 (cal/mol*K) = -32.16
G298 (kcal/mol) = 57.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(44)+SX(525)=CH2OX(167)+SX(208) 3.628000e+20 0.000 48.020
1833. CH3X(50) + SX(525) ⇔ X(1) + SX(573) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = 21.13
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(573); SX(525), SX(573); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3X(50)+SX(525)=X(1)+SX(573) 3.061600e+22 0.000 15.681
1834. CH3X(50) + SX(525) ⇔ X(1) + SX(574) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.22
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -1.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(50), SX(574); SX(525), SX(574); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3X(50)+SX(525)=X(1)+SX(574) 3.234000e+23 0.000 18.910
1835. CH3X(50) + SX(525) ⇔ CH2X(54) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+7.7+10.7+12.2
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(173.166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.39
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = 52.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3X(50)+SX(525)=CH2X(54)+SX(208) 5.442000e+20 0.000 41.388
1836. CH3X(50) + SX(525) ⇔ CH2X(54) + SX(408) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.34
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = 18.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3X(50)+SX(525)=CH2X(54)+SX(408) 5.442000e+20 0.000 9.685
1837. CH4X(236) + SX(525) ⇔ CH3X(50) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+5.6+8.7+10.3
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(165.116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 39.46
S298 (cal/mol*K) = -53.59
G298 (kcal/mol) = 55.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(236)+SX(525)=CH3X(50)+SX(208) 2.278927e+14 1.299 39.464
1839. CH4X(236) + SX(525) ⇔ H*(10) + SX(573) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+8.0+10.3+11.5
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(119.852,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 118.7 to 119.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.38
S298 (cal/mol*K) = -60.68
G298 (kcal/mol) = 46.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 118.7 to 119.9 kJ/mol to match endothermicity of reaction. CH4X(236)+SX(525)=H*(10)+SX(573) 2.278927e+14 1.299 28.645
1840. CH4X(236) + SX(525) ⇔ H*(10) + SX(574) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+9.4+11.3+12.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 6.34
S298 (cal/mol*K) = -58.16
G298 (kcal/mol) = 23.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(236)+SX(525)=H*(10)+SX(574) 2.278927e+14 1.299 22.165
1841. CH3O2X(47) + SX(525) ⇔ X(1) + SX(575) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.34
S298 (cal/mol*K) = -37.56
G298 (kcal/mol) = 25.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(575); SX(525), SX(575); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3O2X(47)+SX(525)=X(1)+SX(575) 3.061600e+22 0.000 15.681
1842. CH3O2X(47) + SX(525) ⇔ X(1) + SX(576) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = -36.76
G298 (kcal/mol) = -1.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(47), SX(576); SX(525), SX(576); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH3O2X(47)+SX(525)=X(1)+SX(576) 3.234000e+23 0.000 18.910
1843. CH3O2X(47) + SX(525) ⇔ CH2OX(167) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.4+13.8+14.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(79.8708,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.1 to 79.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.72
S298 (cal/mol*K) = -31.71
G298 (kcal/mol) = 27.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.1 to 79.9 kJ/mol to match endothermicity of reaction. CH3O2X(47)+SX(525)=CH2OX(167)+SX(215) 3.628000e+20 0.000 19.090
1844. CH3O2X(47) + SX(525) ⇔ CH2OX(167) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.2+1.2+6.3+8.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(294.9,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 288.3 to 294.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.91
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = 78.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 288.3 to 294.9 kJ/mol to match endothermicity of reaction. CH3O2X(47)+SX(525)=CH2OX(167)+SX(561) 3.628000e+20 0.000 70.483
1845. CH3O2X(47) + SX(525) ⇔ SX(168) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.7+10.5+12.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(164.502,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 164.2 to 164.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.25
S298 (cal/mol*K) = -45.14
G298 (kcal/mol) = 52.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 164.2 to 164.5 kJ/mol to match endothermicity of reaction. CH3O2X(47)+SX(525)=SX(168)+SX(208) 1.814000e+20 0.000 39.317
1846. CH3O2X(47) + SX(525) ⇔ SX(168) + SX(408) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.20
S298 (cal/mol*K) = -44.39
G298 (kcal/mol) = 18.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3O2X(47)+SX(525)=SX(168)+SX(408) 1.814000e+20 0.000 9.685
1847. SX(257) + SX(525) ⇔ OH*(12) + SX(571) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+8.1+10.3+11.4
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(111.917,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 109.1 to 111.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.07
S298 (cal/mol*K) = -59.87
G298 (kcal/mol) = 43.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 109.1 to 111.9 kJ/mol to match endothermicity of reaction. SX(257)+SX(525)=OH*(12)+SX(571) 1.139463e+14 1.299 26.749
1848. SX(257) + SX(525) ⇔ OH*(12) + SX(572) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = -63.79
G298 (kcal/mol) = 15.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=OH*(12)+SX(572) 1.139463e+14 1.299 22.165
1849. SX(257) + SX(525) ⇔ CH3O2*(21) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+5.6+8.6+10.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(159.759,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 158.6 to 159.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.90
S298 (cal/mol*K) = -55.66
G298 (kcal/mol) = 54.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 158.6 to 159.8 kJ/mol to match endothermicity of reaction. SX(257)+SX(525)=CH3O2*(21)+SX(208) 1.139463e+14 1.299 38.183
1851. SX(257) + SX(525) ⇔ CH3OX(44) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -51.59
G298 (kcal/mol) = 9.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=CH3OX(44)+SX(215) 1.139463e+14 1.299 22.165
1852. SX(257) + SX(525) ⇔ CH3OX(44) + SX(561) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+3.7+7.3+9.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(196.781,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 190.5 to 196.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.53
S298 (cal/mol*K) = -52.85
G298 (kcal/mol) = 61.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 190.5 to 196.8 kJ/mol to match endothermicity of reaction. SX(257)+SX(525)=CH3OX(44)+SX(561) 1.139463e+14 1.299 47.032
1853. SX(257) + SX(525) ⇔ CH3O2X(47) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.6+10.6+11.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(103.123,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.65
S298 (cal/mol*K) = -52.03
G298 (kcal/mol) = 40.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=CH3O2X(47)+SX(208) 1.139463e+14 1.299 24.647
1855. SX(257) + SX(525) ⇔ H*(10) + SX(575) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.08
S298 (cal/mol*K) = -58.74
G298 (kcal/mol) = 35.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=H*(10)+SX(575) 1.139463e+14 1.299 22.165
1856. SX(257) + SX(525) ⇔ H*(10) + SX(576) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -57.93
G298 (kcal/mol) = 8.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=H*(10)+SX(576) 1.139463e+14 1.299 22.165
1857. SX(257) + SX(525) ⇔ H*(10) + SX(569) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.43
S298 (cal/mol*K) = -53.49
G298 (kcal/mol) = 24.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(257)+SX(525)=H*(10)+SX(569) 1.139463e+14 1.299 22.165
1858. SX(257) + SX(525) ⇔ H*(10) + SX(570) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+2.1+6.3+8.4
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(226.231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 219.6 to 226.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = -54.91
G298 (kcal/mol) = 68.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 219.6 to 226.2 kJ/mol to match endothermicity of reaction. SX(257)+SX(525)=H*(10)+SX(570) 1.139463e+14 1.299 54.071
1859. CH2OX(167) + SX(525) ⇔ CH3X(50) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.91
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = -9.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(525)=CH3X(50)+SX(406) 1.036968e+17 0.937 29.088
1863. CH2OX(167) + SX(525) ⇔ H*(10) + SX(621) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -25.98
G298 (kcal/mol) = -9.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(525)=H*(10)+SX(621) 3.110904e+17 0.937 29.088
1864. CH2OX(167) + SX(525) ⇔ H*(10) + SX(449) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.83
S298 (cal/mol*K) = -35.56
G298 (kcal/mol) = -30.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(167)+SX(525)=H*(10)+SX(449) 1.036968e+17 0.937 29.088
1865. CH2OX(167) + SX(525) ⇔ CHX(405) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.6+14.5+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(50.879,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 50.3 to 50.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.02
S298 (cal/mol*K) = -23.34
G298 (kcal/mol) = 18.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 50.3 to 50.9 kJ/mol to match endothermicity of reaction. CH2OX(167)+SX(525)=CHX(405)+SX(215) 1.814000e+20 0.000 12.160
1866. CH2OX(167) + SX(525) ⇔ CHX(405) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+2.4+7.0+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(265.908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 264.5 to 265.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.21
S298 (cal/mol*K) = -24.60
G298 (kcal/mol) = 70.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 264.5 to 265.9 kJ/mol to match endothermicity of reaction. CH2OX(167)+SX(525)=CHX(405)+SX(561) 1.814000e+20 0.000 63.554
1867. CH2OX(167) + SX(525) ⇔ CHOX(166) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+11.6+13.2+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(88.3532,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.12
S298 (cal/mol*K) = -33.90
G298 (kcal/mol) = 31.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(167)+SX(525)=CHOX(166)+SX(208) 1.814000e+20 0.000 21.117
1869. CHOX(166) + SX(525) ⇔ CH3X(50) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+10.9+13.3+14.5
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(133.32,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 131.6 to 133.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.44
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 35.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 131.6 to 133.3 kJ/mol to match endothermicity of reaction. CHOX(166)+SX(525)=CH3X(50)+SX(412) 3.817668e+20 0.418 31.864
1871. CHOX(166) + SX(525) ⇔ HCO*(16) + SX(414) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.67
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 27.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(166)+SX(525)=HCO*(16)+SX(414) 3.817668e+20 0.418 25.622
1873. CHOX(166) + SX(525) ⇔ H*(10) + SX(622) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+8.9+11.5+12.9
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(142.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.98
S298 (cal/mol*K) = -23.21
G298 (kcal/mol) = 40.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(525)=H*(10)+SX(622) 3.110904e+17 0.937 33.977
1874. CHOX(166) + SX(525) ⇔ H*(10) + SX(450) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.92
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = 8.00
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(166)+SX(525)=H*(10)+SX(450) 1.036968e+17 0.937 29.088
1875. CHOX(166) + SX(525) ⇔ CX(411) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+7.4+10.4+11.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(169.432,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 167.7 to 169.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.08
S298 (cal/mol*K) = -20.05
G298 (kcal/mol) = 46.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 167.7 to 169.4 kJ/mol to match endothermicity of reaction. CHOX(166)+SX(525)=CX(411)+SX(215) 1.814000e+20 0.000 40.495
1876. CHOX(166) + SX(525) ⇔ CX(411) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-3.8+2.9+6.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(384.461,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 381.9 to 384.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.27
S298 (cal/mol*K) = -21.31
G298 (kcal/mol) = 97.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 381.9 to 384.5 kJ/mol to match endothermicity of reaction. CHOX(166)+SX(525)=CX(411)+SX(561) 1.814000e+20 0.000 91.888
1877. SX(186) + SX(525) ⇔ X(1) + SX(603) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.9+14.8+15.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(106.879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 101.6 to 106.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.28
S298 (cal/mol*K) = -31.48
G298 (kcal/mol) = 33.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(603); SX(525), SX(603); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 101.6 to 106.9 kJ/mol to match endothermicity of reaction. SX(186)+SX(525)=X(1)+SX(603) 3.061600e+22 0.000 25.545
1878. SX(186) + SX(525) ⇔ X(1) + SX(604) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -19.86
S298 (cal/mol*K) = -36.28
G298 (kcal/mol) = -9.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(186), SX(604); SX(525), SX(604); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW SX(186)+SX(525)=X(1)+SX(604) 3.234000e+23 0.000 18.910
1879. SX(186) + SX(525) ⇔ CO*(14) + SX(573) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(42.211,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 40.5 to 42.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.62
S298 (cal/mol*K) = -41.78
G298 (kcal/mol) = 22.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 40.5 to 42.2 kJ/mol to match endothermicity of reaction. SX(186)+SX(525)=CO*(14)+SX(573) 1.814000e+20 0.000 10.089
1880. SX(186) + SX(525) ⇔ CO*(14) + SX(574) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -39.26
G298 (kcal/mol) = -0.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(186)+SX(525)=CO*(14)+SX(574) 1.814000e+20 0.000 9.685
1881. SX(525) + SX(408) ⇔ X(1) + SX(605) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+13.3+15.1+15.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(98.4017,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 94.6 to 98.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.61
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = 31.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(605); SX(525), SX(605); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 94.6 to 98.4 kJ/mol to match endothermicity of reaction. SX(525)+SX(408)=X(1)+SX(605) 3.061600e+22 0.000 23.519
1882. SX(525) + SX(408) ⇔ X(1) + SX(606) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = -29.89
G298 (kcal/mol) = -0.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(408), SX(606); SX(525), SX(606); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW SX(525)+SX(408)=X(1)+SX(606) 3.234000e+23 0.000 18.910
1883. SX(525) + SX(408) ⇔ C2H4X(474) + SX(215) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+9.9+12.0+13.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(121.056,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 117.0 to 121.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.98
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 35.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 117.0 to 121.1 kJ/mol to match endothermicity of reaction. SX(525)+SX(408)=C2H4X(474)+SX(215) 1.814000e+20 0.000 28.933
1884. SX(525) + SX(408) ⇔ C2H4X(474) + SX(561) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-1.3+4.6+7.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(336.085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 331.2 to 336.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.16
S298 (cal/mol*K) = -27.56
G298 (kcal/mol) = 87.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 331.2 to 336.1 kJ/mol to match endothermicity of reaction. SX(525)+SX(408)=C2H4X(474)+SX(561) 1.814000e+20 0.000 80.326
1885. SX(525) + SX(408) ⇔ CH2OX(167) + SX(573) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+6.9+10.1+11.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(178.225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 174.7 to 178.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.76
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = 52.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 174.7 to 178.2 kJ/mol to match endothermicity of reaction. SX(525)+SX(408)=CH2OX(167)+SX(573) 1.814000e+20 0.000 42.597
1886. SX(525) + SX(408) ⇔ CH2OX(167) + SX(574) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.7+13.2+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(86.5785,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.5 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.73
S298 (cal/mol*K) = -34.50
G298 (kcal/mol) = 30.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.5 to 86.6 kJ/mol to match endothermicity of reaction. SX(525)+SX(408)=CH2OX(167)+SX(574) 1.814000e+20 0.000 20.693
1887. SX(525) + SX(408) ⇔ SX(414) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4+0.4+5.7+8.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(303.382,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 72.51
S298 (cal/mol*K) = -31.53
G298 (kcal/mol) = 81.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW SX(525)+SX(408)=SX(414)+SX(208) 1.814000e+20 0.000 72.510
1888. SX(525) + SX(408) ⇔ SX(414) + SX(408) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+7.9+10.7+12.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(160.921,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -30.77
G298 (kcal/mol) = 47.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(525)+SX(408)=SX(414)+SX(408) 1.814000e+20 0.000 38.461
1889. SX(525) + SX(460) ⇔ OH*(12) + SX(623) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.26
S298 (cal/mol*K) = -42.71
G298 (kcal/mol) = 28.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=OH*(12)+SX(623) 5.697317e+13 1.299 22.165
1890. SX(525) + SX(460) ⇔ OH*(12) + SX(624) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -8.92
S298 (cal/mol*K) = -42.32
G298 (kcal/mol) = 3.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=OH*(12)+SX(624) 5.697317e+13 1.299 22.165
1891. SX(525) + SX(460) ⇔ SX(208) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+3.3+7.0+8.9
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(198.083,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 47.34
S298 (cal/mol*K) = -41.54
G298 (kcal/mol) = 59.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=SX(208)+SX(208) 5.697317e+13 1.299 47.343
1892. SX(525) + SX(460) ⇔ SX(208) + SX(408) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -40.79
G298 (kcal/mol) = 25.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=SX(208)+SX(408) 5.697317e+13 1.299 22.165 DUPLICATE
1893. SX(525) + SX(460) ⇔ C2H5X(458) + SX(215) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 1.93
S298 (cal/mol*K) = -30.01
G298 (kcal/mol) = 10.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=C2H5X(458)+SX(215) 5.697317e+13 1.299 22.165
1894. SX(525) + SX(460) ⇔ C2H5X(458) + SX(561) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+1.8+6.0+8.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(226.589,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 222.2 to 226.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.11
S298 (cal/mol*K) = -31.27
G298 (kcal/mol) = 62.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 222.2 to 226.6 kJ/mol to match endothermicity of reaction. SX(525)+SX(460)=C2H5X(458)+SX(561) 5.697317e+13 1.299 54.156
1895. SX(525) + SX(460) ⇔ CH3OX(44) + SX(573) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.04
S298 (cal/mol*K) = -45.66
G298 (kcal/mol) = 20.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=CH3OX(44)+SX(573) 5.697317e+13 1.299 22.165
1896. SX(525) + SX(460) ⇔ CH3OX(44) + SX(574) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -43.13
G298 (kcal/mol) = -2.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=CH3OX(44)+SX(574) 5.697317e+13 1.299 22.165
1897. SX(525) + SX(460) ⇔ SX(208) + SX(408) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -40.79
G298 (kcal/mol) = 25.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=SX(208)+SX(408) 1.139463e+14 1.299 22.165 DUPLICATE
1899. SX(525) + SX(460) ⇔ CH3X(50) + SX(571) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.8+10.0+11.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(112.356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 110.8 to 112.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.48
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 37.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 110.8 to 112.4 kJ/mol to match endothermicity of reaction. SX(525)+SX(460)=CH3X(50)+SX(571) 5.697317e+13 1.299 26.854
1900. SX(525) + SX(460) ⇔ CH3X(50) + SX(572) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.37
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 8.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=CH3X(50)+SX(572) 5.697317e+13 1.299 22.165
1901. SX(525) + SX(460) ⇔ SX(459) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.0+11.0+12.0
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(97.7633,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.37
S298 (cal/mol*K) = -31.09
G298 (kcal/mol) = 32.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=SX(459)+SX(208) 1.709195e+14 1.299 23.366
1902. SX(525) + SX(460) ⇔ SX(459) + SX(408) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.68
S298 (cal/mol*K) = -30.33
G298 (kcal/mol) = -1.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=SX(459)+SX(408) 1.709195e+14 1.299 22.165
1903. SX(525) + SX(460) ⇔ H*(10) + SX(605) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.00
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = 27.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=H*(10)+SX(605) 1.139463e+14 1.299 22.165
1904. SX(525) + SX(460) ⇔ H*(10) + SX(606) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+9.1+11.0+11.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.91
S298 (cal/mol*K) = -39.81
G298 (kcal/mol) = -5.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=H*(10)+SX(606) 1.139463e+14 1.299 22.165
1905. SX(525) + SX(460) ⇔ H*(10) + SX(625) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -39.73
G298 (kcal/mol) = 29.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=H*(10)+SX(625) 1.709195e+14 1.299 22.165
1906. SX(525) + SX(460) ⇔ H*(10) + SX(626) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.11
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = 4.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=H*(10)+SX(626) 1.709195e+14 1.299 22.165
1907. SX(525) + SX(460) ⇔ H*(10) + SX(627) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = 12.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(460)=H*(10)+SX(627) 5.697317e+13 1.299 22.165
1908. SX(525) + SX(460) ⇔ H*(10) + SX(628) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+3.1+6.8+8.8
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(202.184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 198.1 to 202.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.34
S298 (cal/mol*K) = -33.44
G298 (kcal/mol) = 57.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 198.1 to 202.2 kJ/mol to match endothermicity of reaction. SX(525)+SX(460)=H*(10)+SX(628) 5.697317e+13 1.299 48.323
1909. SX(525) + SX(525) ⇔ CH3X(50) + SX(562) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+5.4+8.4+9.9
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(158.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 155.7 to 158.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.22
S298 (cal/mol*K) = -59.40
G298 (kcal/mol) = 54.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 155.7 to 158.3 kJ/mol to match endothermicity of reaction. SX(525)+SX(525)=CH3X(50)+SX(562) 5.697317e+13 1.299 37.839
1910. SX(525) + SX(525) ⇔ SX(419) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.0+11.0+12.0
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(97.5778,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 96.9 to 97.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.16
S298 (cal/mol*K) = -56.77
G298 (kcal/mol) = 40.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 96.9 to 97.6 kJ/mol to match endothermicity of reaction. SX(525)+SX(525)=SX(419)+SX(208) 1.709195e+14 1.299 23.322
1911. SX(525) + SX(525) ⇔ HCO*(16) + SX(573) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.04
S298 (cal/mol*K) = -63.42
G298 (kcal/mol) = 29.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=HCO*(16)+SX(573) 5.697317e+13 1.299 22.165
1912. SX(525) + SX(525) ⇔ SX(186) + SX(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -59.05
G298 (kcal/mol) = 35.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=SX(186)+SX(208) 5.697317e+13 1.299 22.165
1913. SX(525) + SX(525) ⇔ H*(10) + SX(629) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.4+10.5+11.6
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(110.115,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 106.5 to 110.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.47
S298 (cal/mol*K) = -61.82
G298 (kcal/mol) = 43.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 106.5 to 110.1 kJ/mol to match endothermicity of reaction. SX(525)+SX(525)=H*(10)+SX(629) 1.709195e+14 1.299 26.318
1914. SX(525) + SX(525) ⇔ H*(10) + SX(603) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.7+10.6+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(94.9851,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 92.7 to 95.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.45
S298 (cal/mol*K) = -59.67
G298 (kcal/mol) = 39.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 92.7 to 95.0 kJ/mol to match endothermicity of reaction. SX(525)+SX(525)=H*(10)+SX(603) 5.697317e+13 1.299 22.702
1915. SX(525) + SX(525) ⇔ CH3X(50) + SX(563) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.35
S298 (cal/mol*K) = -60.65
G298 (kcal/mol) = 11.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=CH3X(50)+SX(563) 5.697317e+13 1.299 22.165
1917. SX(525) + SX(525) ⇔ HCO*(16) + SX(574) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = -60.89
G298 (kcal/mol) = 7.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=HCO*(16)+SX(574) 5.697317e+13 1.299 22.165
1919. SX(525) + SX(525) ⇔ H*(10) + SX(630) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.3+11.1+12.1
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.96
S298 (cal/mol*K) = -63.12
G298 (kcal/mol) = 22.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=H*(10)+SX(630) 1.709195e+14 1.299 22.165
1920. SX(525) + SX(525) ⇔ H*(10) + SX(604) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.7+11.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(92.7385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -22.70
S298 (cal/mol*K) = -64.47
G298 (kcal/mol) = -3.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW SX(525)+SX(525)=H*(10)+SX(604) 5.697317e+13 1.299 22.165
1921. X(1) + C2H3O(524) ⇔ SX(419) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O(524), SX(419); X(1), SX(419); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H3O(524)=SX(419) 8.500e-01 0.000 0.000 STICK
1922. H*(10) + C2H2O(418) ⇔ SX(419) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.01
S298 (cal/mol*K) = -29.54
G298 (kcal/mol) = -14.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(419); C2H2O(418), SX(419); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H2O(418)=SX(419) 5.000e-02 0.000 17.462 STICK
1923. X(1) + SX(419) ⇔ HCO*(16) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.2+15.7+16.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(82.4242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 81.4 to 82.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.46
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 21.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(419), CH2X(54); SX(419), HCO*(16); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 81.4 to 82.4 kJ/mol to match endothermicity of reaction. X(1)+SX(419)=HCO*(16)+CH2X(54) 7.359755e+22 -0.106 19.700
1925. CO2(4) + SX(419) ⇔ SX(615) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(110.217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.1 to 110.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.60
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = 34.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(615); SX(419), SX(615); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.1 to 110.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(419)=SX(615) 1.000e-01 0.000 26.342 STICK
1926. CO2(4) + SX(419) ⇔ SX(616) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(119.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 115.5 to 119.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.61
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = 36.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(616); SX(419), SX(616); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 115.5 to 119.5 kJ/mol to match endothermicity of reaction. CO2(4)+SX(419)=SX(616) 1.000e-01 0.000 28.550 STICK
1927. CH2O(6) + SX(419) ⇔ SX(617) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(75.2169,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 75.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.29
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = 29.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(617); SX(419), SX(617); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 75.2 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(419)=SX(617) 5.000e-02 0.000 17.977 STICK
1928. CH2O(6) + SX(419) ⇔ SX(618) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = 7.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(618); SX(419), SX(618); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(419)=SX(618) 5.000e-02 0.000 17.462 STICK
1929. HCOOH(7) + SX(419) ⇔ SX(619) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.96
S298 (cal/mol*K) = -28.03
G298 (kcal/mol) = 25.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(619); SX(419), SX(619); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(419)=SX(619) 5.000e-02 0.000 17.462 STICK
1930. HCOOH(7) + SX(419) ⇔ SX(620) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.4667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.8 to 77.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.12
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = 27.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(620); SX(419), SX(620); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.8 to 77.5 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(419)=SX(620) 5.000e-02 0.000 18.515 STICK
1931. SX(419) + HCOOCH3(9) ⇔ SX(632) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(75.2862,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.3 to 75.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.77
S298 (cal/mol*K) = -30.02
G298 (kcal/mol) = 26.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(632); SX(419), SX(632); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.3 to 75.3 kJ/mol to match endothermicity of reaction. SX(419)+HCOOCH3(9)=SX(632) 5.000e-02 0.000 17.994 STICK
1932. SX(419) + HCOOCH3(9) ⇔ SX(633) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 79.2 to 80.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.93
S298 (cal/mol*K) = -34.01
G298 (kcal/mol) = 29.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(633); SX(419), SX(633); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 79.2 to 80.5 kJ/mol to match endothermicity of reaction. SX(419)+HCOOCH3(9)=SX(633) 5.000e-02 0.000 19.234 STICK
1933. HCOO*(17) + CH2X(54) ⇔ O*(11) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.67
S298 (cal/mol*K) = 0.45
G298 (kcal/mol) = -38.81
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(419); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+CH2X(54)=O*(11)+SX(419) 1.390000e+21 0.101 4.541
1935. X(1) + SX(113) ⇔ O*(11) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.11
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -42.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(113), SX(419); SX(113), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(113)=O*(11)+SX(419) 8.733000e+20 0.000 10.838
1936. X(1) + X(1) + C2H4O2(61) ⇔ OH*(12) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.99
S298 (cal/mol*K) = -30.85
G298 (kcal/mol) = 6.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(61), SX(419); C2H4O2(61), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(61)=OH*(12)+SX(419) 8.000e-03 0.000 0.000 STICK
1937. CH2X(54) + SX(181) ⇔ CO*(14) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.70
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -50.69
! Template reaction: Surface_Abstraction ! Flux pairs: SX(181), SX(419); CH2X(54), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(54)+SX(181)=CO*(14)+SX(419) 1.390000e+21 0.101 4.541
1939. X(1) + SX(614) ⇔ CO*(14) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.84
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -16.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(614), SX(419); SX(614), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(614)=CO*(14)+SX(419) 7.359755e+22 -0.106 6.489
1940. CO*(14) + SX(419) ⇔ X(1) + SX(634) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.5-1.5+4.9+8.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(364.411,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 87.10
S298 (cal/mol*K) = -40.90
G298 (kcal/mol) = 99.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(419), SX(634); CO*(14), SX(634); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(419)=X(1)+SX(634) 3.799000e+21 0.000 87.096
1941. CO2*(15) + SX(419) ⇔ X(1) + SX(615) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.13
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = 21.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(615); CO2*(15), SX(615); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(419)=X(1)+SX(615) 1.243000e+22 0.000 20.063
1942. CO2*(15) + SX(419) ⇔ X(1) + SX(616) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.1+12.4+13.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(138.511,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.14
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = 23.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(616); CO2*(15), SX(616); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(419)=X(1)+SX(616) 7.849146e+22 -0.517 33.105
1943. CO2*(15) + SX(419) ⇔ CH2X(54) + C2HO3X(86) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.3+7.1+9.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(272.757,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 271.3 to 272.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.84
S298 (cal/mol*K) = -11.43
G298 (kcal/mol) = 68.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 271.3 to 272.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(419)=CH2X(54)+C2HO3X(86) 3.628000e+20 0.000 65.190
1945. CO2*(15) + SX(419) ⇔ CH2X(54) + C2HO3X(87) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.3+10.4+11.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(177.662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 174.8 to 177.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.79
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 44.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 174.8 to 177.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(419)=CH2X(54)+C2HO3X(87) 3.628000e+20 0.000 42.462
1947. X(1) + X(1) + S(526) ⇔ HCO*(16) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.56
S298 (cal/mol*K) = -31.82
G298 (kcal/mol) = -8.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(526), SX(419); S(526), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(526)=HCO*(16)+SX(419) 3.200e-02 0.000 0.000 STICK
1948. HCO*(16) + SX(419) ⇔ X(1) + SX(635) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0+2.9+7.6+9.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(266.87,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 63.78
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 65.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(419), SX(635); HCO*(16), SX(635); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(419)=X(1)+SX(635) 7.620000e+20 0.000 63.784
1949. X(1) + X(1) + C3H4O3(62) ⇔ HCOO*(17) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(22.377,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 22.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.84
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = 14.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(62), SX(419); C3H4O3(62), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 22.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H4O3(62)=HCOO*(17)+SX(419) 8.000e-03 0.000 5.348 STICK
1950. X(1) + X(1) + S(529) ⇔ COOH*(18) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(3.67958,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 3.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.77
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = 10.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(529), SX(419); S(529), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 3.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(529)=COOH*(18)+SX(419) 1.600e-02 0.000 0.879 STICK
1951. COOH*(18) + SX(419) ⇔ X(1) + SX(636) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.3+11.8+13.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(145.464,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 142.2 to 145.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.98
S298 (cal/mol*K) = -15.31
G298 (kcal/mol) = 38.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(419), SX(636); COOH*(18), SX(636); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 142.2 to 145.5 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(419)=X(1)+SX(636) 7.620000e+20 0.000 34.767
1952. CH2O*(19) + SX(419) ⇔ X(1) + SX(617) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.0+14.1+15.2
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(124.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 29.78
S298 (cal/mol*K) = -20.18
G298 (kcal/mol) = 35.79
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(617); CH2O*(19), SX(617); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(419)=X(1)+SX(617) 3.061600e+22 0.000 29.775
1953. CH2O*(19) + SX(419) ⇔ X(1) + SX(618) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.07
S298 (cal/mol*K) = -21.04
G298 (kcal/mol) = 14.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(618); CH2O*(19), SX(618); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(419)=X(1)+SX(618) 3.234000e+23 0.000 18.910
1954. CH2O*(19) + SX(419) ⇔ CH2X(54) + SX(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+2.9+7.3+9.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(255.864,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.15
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 69.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(419)=CH2X(54)+SX(113) 1.814000e+20 0.000 61.153
1956. CH2O*(19) + SX(419) ⇔ CH2X(54) + SX(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.3+13.6+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(75.7174,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.10
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = 26.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(419)=CH2X(54)+SX(51) 1.814000e+20 0.000 18.097
1958. X(1) + X(1) + S(637) ⇔ CH3O*(20) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -34.39
G298 (kcal/mol) = -1.55
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(637), SX(419); S(637), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(637)=CH3O*(20)+SX(419) 8.000e-03 0.000 0.000 STICK
1959. X(1) + X(1) + S(638) ⇔ CH3O2*(21) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 8.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(638), SX(419); S(638), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(638)=CH3O2*(21)+SX(419) 8.000e-03 0.000 0.000 STICK
1960. CH2O2X(49) + SX(419) ⇔ X(1) + SX(619) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.4+15.1+15.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(97.2125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 96.0 to 97.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.94
S298 (cal/mol*K) = 5.11
G298 (kcal/mol) = 21.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(619); CH2O2X(49), SX(619); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 96.0 to 97.2 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(419)=X(1)+SX(619) 3.061600e+22 0.000 23.234
1961. CH2O2X(49) + SX(419) ⇔ X(1) + SX(620) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.2+15.9+16.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(102.403,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 100.8 to 102.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.10
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 23.77
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(620); CH2O2X(49), SX(620); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 100.8 to 102.4 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(419)=X(1)+SX(620) 3.234000e+23 0.000 24.475
1962. CH2O2X(49) + SX(419) ⇔ CH2X(54) + SX(139) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+3.9+8.0+10.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(237.18,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 235.8 to 237.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.37
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = 56.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 235.8 to 237.2 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(419)=CH2X(54)+SX(139) 1.814000e+20 0.000 56.687
1964. CH2O2X(49) + SX(419) ⇔ CH2X(54) + SX(140) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+9.4+11.7+12.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(131.116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 128.9 to 131.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 32.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 128.9 to 131.1 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(419)=CH2X(54)+SX(140) 1.814000e+20 0.000 31.337
1966. X(1) + X(1) + S(463) ⇔ CH3OX(44) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = 0.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(463), SX(419); S(463), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(463)=CH3OX(44)+SX(419) 1.600e-02 0.000 0.000 STICK
1967. X(1) + X(1) + C3H6O(639) ⇔ CH3X(50) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(36.0924,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 36.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.78
S298 (cal/mol*K) = -30.57
G298 (kcal/mol) = 17.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O(639), SX(419); C3H6O(639), CH3X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 36.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H6O(639)=CH3X(50)+SX(419) 1.600e-02 0.000 8.626 STICK
1968. X(1) + X(1) + S(640) ⇔ CH3O2X(47) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.7873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(640), SX(419); S(640), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(640)=CH3O2X(47)+SX(419) 1.600e-02 0.000 2.578 STICK
1969. CH2X(54) + SX(406) ⇔ CH2OX(167) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = 10.80
G298 (kcal/mol) = -3.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), SX(419); CH2X(54), CH2OX(167); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(54)+SX(406)=CH2OX(167)+SX(419) 1.390000e+21 0.101 4.541
1971. X(1) + SX(621) ⇔ CH2OX(167) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.1+15.6+16.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(85.0833,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 82.7 to 85.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.76
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = 19.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(621), SX(419); SX(621), CH2OX(167); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 82.7 to 85.1 kJ/mol to match endothermicity of reaction. X(1)+SX(621)=CH2OX(167)+SX(419) 7.359755e+22 -0.106 20.335
1972. CH2X(54) + SX(412) ⇔ CHOX(166) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.68
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -48.74
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), SX(419); CH2X(54), CHOX(166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(54)+SX(412)=CHOX(166)+SX(419) 1.390000e+21 0.101 4.541
1974. X(1) + SX(622) ⇔ CHOX(166) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.72
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -30.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(622), SX(419); SX(622), CHOX(166); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(622)=CHOX(166)+SX(419) 7.359755e+22 -0.106 6.489
1975. X(1) + X(1) + S(641) ⇔ SX(186) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -31.34
G298 (kcal/mol) = 3.56
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(641), SX(419); S(641), SX(186); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(641)=SX(186)+SX(419) 1.600e-02 0.000 0.000 STICK
1976. SX(186) + SX(419) ⇔ X(1) + SX(642) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.5+8.6+10.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(236.631,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 235.2 to 236.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.22
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 58.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(419), SX(642); SX(186), SX(642); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 235.2 to 236.6 kJ/mol to match endothermicity of reaction. SX(186)+SX(419)=X(1)+SX(642) 7.620000e+20 0.000 56.556
1977. X(1) + X(1) + S(643) ⇔ SX(419) + SX(408) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = 5.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(643), SX(419); S(643), SX(408); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(643)=SX(419)+SX(408) 1.600e-02 0.000 0.000 STICK
1978. SX(419) + C2H4O(229) ⇔ SX(629) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(88.0704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 87.1 to 88.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.81
S298 (cal/mol*K) = -42.83
G298 (kcal/mol) = 33.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(629); SX(419), SX(629); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 87.1 to 88.1 kJ/mol to match endothermicity of reaction. SX(419)+C2H4O(229)=SX(629) 5.000e-02 0.000 21.049 STICK
1979. SX(419) + C2H4O(229) ⇔ SX(630) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.69
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = 12.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4O(229), SX(630); SX(419), SX(630); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(419)+C2H4O(229)=SX(630) 5.000e-02 0.000 17.462 STICK
1980. SX(419) + SX(525) ⇔ X(1) + SX(629) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+13.3+15.0+15.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(99.4955,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 97.1 to 99.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.21
S298 (cal/mol*K) = -35.91
G298 (kcal/mol) = 33.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(629); SX(525), SX(629); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 97.1 to 99.5 kJ/mol to match endothermicity of reaction. SX(419)+SX(525)=X(1)+SX(629) 3.061600e+22 0.000 23.780
1981. SX(419) + SX(525) ⇔ X(1) + SX(630) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.71
S298 (cal/mol*K) = -37.20
G298 (kcal/mol) = 12.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(419), SX(630); SX(525), SX(630); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW SX(419)+SX(525)=X(1)+SX(630) 3.234000e+23 0.000 18.910
1982. SX(419) + SX(525) ⇔ CH2X(54) + SX(562) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.1+8.1+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(233.668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 232.0 to 233.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.45
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = 67.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 232.0 to 233.7 kJ/mol to match endothermicity of reaction. SX(419)+SX(525)=CH2X(54)+SX(562) 1.814000e+20 0.000 55.848
1983. SX(419) + SX(525) ⇔ SX(631) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.08
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = 20.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(419)+SX(525)=SX(631)+SX(208) 3.628000e+20 0.000 9.685
1984. SX(419) + SX(525) ⇔ CH2X(54) + SX(563) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.4+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(52.6696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 49.7 to 52.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.88
S298 (cal/mol*K) = -42.77
G298 (kcal/mol) = 24.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 49.7 to 52.7 kJ/mol to match endothermicity of reaction. SX(419)+SX(525)=CH2X(54)+SX(563) 1.814000e+20 0.000 12.588
1986. X(1) + X(1) + S(644) ⇔ SX(419) + SX(419) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.16
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 3.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(644), SX(419); S(644), SX(419); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(644)=SX(419)+SX(419) 1.600e-02 0.000 0.000 STICK
1987. X(1) + SX(631) ⇔ CHX(405) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.9+13.5+14.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(145.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 144.0 to 145.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.43
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = 34.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(631), CHX(405); SX(631), HCO*(16); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 144.0 to 145.8 kJ/mol to match endothermicity of reaction. X(1)+SX(631)=CHX(405)+HCO*(16) 7.359755e+22 -0.106 34.844
1989. H*(10) + HCCOX(646) ⇔ X(1) + SX(631) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -45.23
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -43.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCCOX(646), SX(631); H*(10), SX(631); ! Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta H*(10)+HCCOX(646)=X(1)+SX(631) 7.620000e+20 0.000 20.985
1990. CHX(405) + HCOO*(17) ⇔ O*(11) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -51.77
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(631); CHX(405), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(405)+HCOO*(17)=O*(11)+SX(631) 4.400000e+22 0.101 10.134
1992. X(1) + SX(406) ⇔ OH*(12) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.80
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -1.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), OH*(12); SX(406), SX(631); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(406)=OH*(12)+SX(631) 1.460000e+24 -0.213 12.978
1994. H2O*(13) + SX(631) ⇔ H*(10) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.43
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = 23.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(631)=H*(10)+SX(406) 2.073936e+17 0.937 29.088
1995. CHX(405) + SX(181) ⇔ CO*(14) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.68
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -63.66
! Template reaction: Surface_Abstraction ! Flux pairs: SX(181), SX(631); CHX(405), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(405)+SX(181)=CO*(14)+SX(631) 4.400000e+22 0.101 10.134
1997. CO2*(15) + SX(631) ⇔ CHX(405) + C2HO3X(86) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.6-1.0+4.9+7.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(336.119,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 333.9 to 336.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.81
S298 (cal/mol*K) = -4.71
G298 (kcal/mol) = 81.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 333.9 to 336.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(631)=CHX(405)+C2HO3X(86) 3.628000e+20 0.000 80.334
1999. CO2*(15) + SX(631) ⇔ CHX(405) + C2HO3X(87) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.0+8.2+10.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(241.024,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 237.5 to 241.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.76
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = 57.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 237.5 to 241.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(631)=CHX(405)+C2HO3X(87) 3.628000e+20 0.000 57.606
2001. X(1) + SX(647) ⇔ HCO*(16) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.95
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -14.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(647), HCO*(16); SX(647), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(647)=HCO*(16)+SX(631) 1.471951e+23 -0.106 6.489
2002. HCOO*(17) + SX(631) ⇔ O*(11) + SX(647) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.27
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -2.99
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(647); SX(631), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+SX(631)=O*(11)+SX(647) 1.390000e+21 0.101 4.541
2003. X(1) + SX(648) ⇔ HCOO*(17) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+16.3+17.3+17.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(62.586,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.96
S298 (cal/mol*K) = 10.99
G298 (kcal/mol) = 11.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(648), HCOO*(17); SX(648), SX(631); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(648)=HCOO*(17)+SX(631) 1.460000e+24 -0.213 14.958
2004. CO*(14) + SX(406) ⇔ COOH*(18) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.97
S298 (cal/mol*K) = 10.66
G298 (kcal/mol) = -4.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), COOH*(18); CO*(14), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+SX(406)=COOH*(18)+SX(631) 1.390000e+21 0.101 4.541
2005. X(1) + SX(649) ⇔ COOH*(18) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -11.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(649), COOH*(18); SX(649), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(649)=COOH*(18)+SX(631) 7.359755e+22 -0.106 6.489
2007. CH2O*(19) + SX(631) ⇔ H*(10) + SX(647) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.49
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = 13.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+SX(631)=H*(10)+SX(647) 2.073936e+17 0.937 29.088
2008. CH2O*(19) + SX(631) ⇔ CHX(405) + SX(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-0.4+5.2+7.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(318.499,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.12
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 82.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(631)=CHX(405)+SX(113) 1.814000e+20 0.000 76.123
2010. CH2O*(19) + SX(631) ⇔ CHX(405) + SX(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.0+11.4+12.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(138.352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 33.07
S298 (cal/mol*K) = -21.41
G298 (kcal/mol) = 39.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(631)=CHX(405)+SX(51) 1.814000e+20 0.000 33.067
2012. O*(11) + SX(650) ⇔ CH3O*(20) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.4+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0.945995,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Ea raised from 0.0 to 0.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.25
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = -0.86
! Template reaction: Surface_Abstraction ! Flux pairs: SX(650), CH3O*(20); O*(11), SX(631); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 0.9 kJ/mol to match endothermicity of reaction. O*(11)+SX(650)=CH3O*(20)+SX(631) 3.298000e+21 0.000 0.226
2013. X(1) + SX(651) ⇔ CH3O*(20) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = 0.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(651), CH3O*(20); SX(651), SX(631); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(651)=CH3O*(20)+SX(631) 1.460000e+24 -0.213 12.978
2014. CH3O2*(21) + SX(631) ⇔ O*(11) + SX(652) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.52
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(652); SX(631), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH3O2*(21)+SX(631)=O*(11)+SX(652) 1.390000e+21 0.101 4.541
2015. X(1) + SX(653) ⇔ CH3O2*(21) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+16.2+17.3+17.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(64.1301,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 15.33
S298 (cal/mol*K) = 14.39
G298 (kcal/mol) = 11.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(653), CH3O2*(21); SX(653), SX(631); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(653)=CH3O2*(21)+SX(631) 1.460000e+24 -0.213 15.327
2016. CH3OH*(22) + SX(631) ⇔ OH*(12) + SX(650) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.95
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = 20.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(631)=OH*(12)+SX(650) 1.036968e+17 0.937 29.088
2018. CH3OH*(22) + SX(631) ⇔ CH3X(50) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.87
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = 20.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(631)=CH3X(50)+SX(406) 1.036968e+17 0.937 29.088
2020. CH3OH*(22) + SX(631) ⇔ H*(10) + SX(652) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.18
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 14.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(631)=H*(10)+SX(652) 3.110904e+17 0.937 29.088
2021. CH3OH*(22) + SX(631) ⇔ H*(10) + SX(651) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.03
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 16.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(631)=H*(10)+SX(651) 1.036968e+17 0.937 29.088
2023. CH2O2X(49) + SX(631) ⇔ OH*(12) + SX(647) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.84
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = 27.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2O2X(49)+SX(631)=OH*(12)+SX(647) 1.036968e+17 0.937 29.088
2025. CH2O2X(49) + SX(631) ⇔ HCO*(16) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.69
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = 14.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2O2X(49)+SX(631)=HCO*(16)+SX(406) 1.036968e+17 0.937 29.088
2027. CH2O2X(49) + SX(631) ⇔ H*(10) + SX(649) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.89
S298 (cal/mol*K) = 9.85
G298 (kcal/mol) = 18.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(49)+SX(631)=H*(10)+SX(649) 1.036968e+17 0.937 29.088
2028. CH2O2X(49) + SX(631) ⇔ H*(10) + SX(648) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = 16.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(49)+SX(631)=H*(10)+SX(648) 1.036968e+17 0.937 29.088
2029. CH2O2X(49) + SX(631) ⇔ CHX(405) + SX(139) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.6+5.8+8.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(300.542,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 298.5 to 300.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.34
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = 69.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 298.5 to 300.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(631)=CHX(405)+SX(139) 1.814000e+20 0.000 71.831
2031. CH2O2X(49) + SX(631) ⇔ CHX(405) + SX(140) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.1+9.5+11.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(194.477,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 191.5 to 194.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.78
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 45.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 191.5 to 194.5 kJ/mol to match endothermicity of reaction. CH2O2X(49)+SX(631)=CHX(405)+SX(140) 1.814000e+20 0.000 46.481
2033. CH2X(54) + SX(406) ⇔ CH3OX(44) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.26
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -40.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), CH3OX(44); CH2X(54), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(54)+SX(406)=CH3OX(44)+SX(631) 1.390000e+21 0.101 4.541
2034. X(1) + SX(652) ⇔ CH3OX(44) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.08
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -10.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(652), CH3OX(44); SX(652), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(652)=CH3OX(44)+SX(631) 7.359755e+22 -0.106 6.489
2035. CH2X(54) + SX(419) ⇔ CH3X(50) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.30
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -32.30
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), CH3X(50); CH2X(54), SX(631); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+SX(419)=CH3X(50)+SX(631) 4.282158e+21 0.051 2.271
2036. X(1) + SX(650) ⇔ CH3X(50) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.12
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -0.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(650), CH3X(50); SX(650), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(650)=CH3X(50)+SX(631) 7.359755e+22 -0.106 6.489
2038. CH4X(236) + SX(631) ⇔ H*(10) + SX(650) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.44
S298 (cal/mol*K) = -27.37
G298 (kcal/mol) = 25.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(236)+SX(631)=H*(10)+SX(650) 4.147872e+17 0.937 29.088
2039. CH2OX(167) + SX(406) ⇔ CH3O2X(47) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = 12.46
G298 (kcal/mol) = -24.70
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), CH3O2X(47); CH2OX(167), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(167)+SX(406)=CH3O2X(47)+SX(631) 1.390000e+21 0.101 4.541
2040. SX(168) + SX(419) ⇔ CH3O2X(47) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = -32.02
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), CH3O2X(47); SX(168), SX(631); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(168)+SX(419)=CH3O2X(47)+SX(631) 4.282158e+21 0.051 2.271
2041. X(1) + SX(654) ⇔ CH3O2X(47) + SX(631) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.28
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = 2.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(654), CH3O2X(47); SX(654), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(654)=CH3O2X(47)+SX(631) 7.359755e+22 -0.106 6.489
2042. SX(257) + SX(631) ⇔ OH*(12) + SX(652) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.90
S298 (cal/mol*K) = -20.30
G298 (kcal/mol) = 16.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+SX(631)=OH*(12)+SX(652) 2.073936e+17 0.937 29.088
2044. SX(257) + SX(631) ⇔ CH3OX(44) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -32.34
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+SX(631)=CH3OX(44)+SX(406) 2.073936e+17 0.937 29.088
2046. SX(257) + SX(631) ⇔ H*(10) + SX(654) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.46
S298 (cal/mol*K) = -19.97
G298 (kcal/mol) = 7.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+SX(631)=H*(10)+SX(654) 2.073936e+17 0.937 29.088
2047. SX(257) + SX(631) ⇔ H*(10) + SX(653) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = 13.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+SX(631)=H*(10)+SX(653) 2.073936e+17 0.937 29.088
2048. CHX(405) + SX(406) ⇔ CH2OX(167) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -16.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), SX(631); CHX(405), CH2OX(167); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(405)+SX(406)=CH2OX(167)+SX(631) 4.400000e+22 0.101 10.134 DUPLICATE
2050. CHX(405) + SX(406) ⇔ CH2OX(167) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -16.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), CH2OX(167); CHX(405), SX(631); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(405)+SX(406)=CH2OX(167)+SX(631) 4.400000e+22 0.101 10.134 DUPLICATE
2051. CHX(405) + SX(412) ⇔ CHOX(166) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.65
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -61.71
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), SX(631); CHX(405), CHOX(166); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(405)+SX(412)=CHOX(166)+SX(631) 4.400000e+22 0.101 10.134
2053. CX(411) + SX(406) ⇔ CHOX(166) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.35
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -43.59
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), CHOX(166); CX(411), SX(631); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(411)+SX(406)=CHOX(166)+SX(631) 2.430000e+21 -0.312 28.418
2054. CO*(14) + SX(650) ⇔ SX(631) + SX(186) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.32
S298 (cal/mol*K) = 8.47
G298 (kcal/mol) = -1.21
! Template reaction: Surface_Abstraction ! Flux pairs: SX(650), SX(186); CO*(14), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(650)=SX(631)+SX(186) 1.390000e+21 0.101 4.541
2055. X(1) + SX(655) ⇔ SX(631) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(655), SX(186); SX(655), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(655)=SX(631)+SX(186) 7.359755e+22 -0.106 6.489
2056. SX(406) + C2H4X(474) ⇔ SX(631) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = -33.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), SX(408); C2H4X(474), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction SX(406)+C2H4X(474)=SX(631)+SX(408) 1.390000e+21 0.101 4.541
2057. CH2OX(167) + SX(650) ⇔ SX(631) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.83
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = -31.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(650), SX(408); CH2OX(167), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(650)=SX(631)+SX(408) 1.390000e+21 0.101 4.541
2058. SX(419) + SX(414) ⇔ SX(631) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.43
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -61.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), SX(408); SX(414), SX(631); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(419)+SX(414)=SX(631)+SX(408) 4.282158e+21 0.051 2.271
2059. X(1) + SX(656) ⇔ SX(631) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.99
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -3.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(656), SX(408); SX(656), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(656)=SX(631)+SX(408) 7.359755e+22 -0.106 6.489
2060. SX(631) + SX(460) ⇔ OH*(12) + SX(657) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = 4.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=OH*(12)+SX(657) 1.036968e+17 0.937 29.088
2061. SX(631) + SX(460) ⇔ SX(419) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.5+10.4+11.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(160.076,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 38.26
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = 39.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=SX(419)+SX(208) 1.036968e+17 0.937 38.259
2062. SX(631) + SX(460) ⇔ SX(406) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.20
S298 (cal/mol*K) = -10.76
G298 (kcal/mol) = 8.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=SX(406)+C2H5X(458) 1.036968e+17 0.937 29.088
2063. SX(631) + SX(460) ⇔ CH3OX(44) + SX(650) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.90
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = -0.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=CH3OX(44)+SX(650) 1.036968e+17 0.937 29.088
2065. SX(631) + SX(460) ⇔ CH3X(50) + SX(652) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = 10.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=CH3X(50)+SX(652) 1.036968e+17 0.937 29.088
2066. SX(631) + SX(460) ⇔ SX(419) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.28
S298 (cal/mol*K) = 7.82
G298 (kcal/mol) = 11.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=SX(419)+SX(459) 3.110904e+17 0.937 29.088
2067. SX(631) + SX(460) ⇔ H*(10) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.62
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = -1.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=H*(10)+SX(656) 2.073936e+17 0.937 29.088
2068. SX(631) + SX(460) ⇔ H*(10) + SX(658) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = 5.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=H*(10)+SX(658) 3.110904e+17 0.937 29.088
2069. SX(631) + SX(460) ⇔ H*(10) + SX(659) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.48
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = 1.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW SX(631)+SX(460)=H*(10)+SX(659) 1.036968e+17 0.937 29.088
2070. SX(631) + SX(525) ⇔ CH3X(50) + SX(647) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.17
S298 (cal/mol*K) = -22.62
G298 (kcal/mol) = 22.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(631)+SX(525)=CH3X(50)+SX(647) 1.036968e+17 0.937 29.088
2072. SX(631) + SX(525) ⇔ HCO*(16) + SX(650) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -30.11
G298 (kcal/mol) = 9.08
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(631)+SX(525)=HCO*(16)+SX(650) 1.036968e+17 0.937 29.088
2074. SX(631) + SX(525) ⇔ H*(10) + SX(660) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.86
S298 (cal/mol*K) = -35.71
G298 (kcal/mol) = 21.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(631)+SX(525)=H*(10)+SX(660) 3.110904e+17 0.937 29.088
2075. SX(631) + SX(525) ⇔ H*(10) + SX(655) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.44
S298 (cal/mol*K) = -24.62
G298 (kcal/mol) = 9.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW SX(631)+SX(525)=H*(10)+SX(655) 1.036968e+17 0.937 29.088
2076. SX(631) + SX(525) ⇔ CHX(405) + SX(562) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+0.7+5.9+8.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(297.029,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 294.6 to 297.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.42
S298 (cal/mol*K) = -34.80
G298 (kcal/mol) = 80.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 294.6 to 297.0 kJ/mol to match endothermicity of reaction. SX(631)+SX(525)=CHX(405)+SX(562) 1.814000e+20 0.000 70.992
2077. SX(631) + SX(525) ⇔ C2HOX(645) + SX(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.77
S298 (cal/mol*K) = -28.82
G298 (kcal/mol) = 17.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW SX(631)+SX(525)=C2HOX(645)+SX(208) 1.814000e+20 0.000 9.685
2078. SX(631) + SX(525) ⇔ CHX(405) + SX(563) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.2+13.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(116.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 112.3 to 116.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.85
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = 37.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 112.3 to 116.0 kJ/mol to match endothermicity of reaction. SX(631)+SX(525)=CHX(405)+SX(563) 1.814000e+20 0.000 27.732
2080. CH2X(54) + SX(647) ⇔ SX(631) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.40
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -35.82
! Template reaction: Surface_Abstraction ! Flux pairs: SX(647), SX(419); CH2X(54), SX(631); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+SX(647)=SX(631)+SX(419) 2.780000e+21 0.101 4.541
2081. X(1) + SX(660) ⇔ SX(631) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = 9.80
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(660), SX(419); SX(660), SX(631); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(660)=SX(631)+SX(419) 7.359755e+22 -0.106 6.489
2082. CHX(405) + SX(647) ⇔ SX(631) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -48.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(647), SX(631); CHX(405), SX(631); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(405)+SX(647)=SX(631)+SX(631) 8.800000e+22 0.101 10.134
2084. X(1) + C2HOX(645) ⇔ CX(411) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+2.0+7.5+10.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(316.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 313.1 to 316.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.83
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = 75.62
! Template reaction: Surface_Dissociation ! Flux pairs: C2HOX(645), CX(411); C2HOX(645), HCO*(16); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 313.1 to 316.0 kJ/mol to match endothermicity of reaction. X(1)+C2HOX(645)=CX(411)+HCO*(16) 7.359755e+22 -0.106 75.535
2085. H*(10) + C2OX(661) ⇔ X(1) + C2HOX(645) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -51.42
S298 (cal/mol*K) = 12.22
G298 (kcal/mol) = -55.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2OX(661), C2HOX(645); H*(10), C2HOX(645); ! Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta H*(10)+C2OX(661)=X(1)+C2HOX(645) 3.799000e+21 0.000 52.117
2086. CX(411) + HCOO*(17) ⇔ O*(11) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -94.04
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -92.71
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), C2HOX(645); CX(411), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(411)+HCOO*(17)=O*(11)+C2HOX(645) 2.430000e+21 -0.312 28.418
2087. X(1) + SX(412) ⇔ OH*(12) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.50
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -60.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(412), OH*(12); SX(412), C2HOX(645); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(412)=OH*(12)+C2HOX(645) 1.460000e+24 -0.213 12.978
2089. H2O*(13) + C2HOX(645) ⇔ H*(10) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-1.7+4.4+7.5
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(342.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 339.4 to 342.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.13
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 82.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 339.4 to 342.2 kJ/mol to match endothermicity of reaction. H2O*(13)+C2HOX(645)=H*(10)+SX(412) 2.073936e+17 0.937 81.794
2090. CX(411) + SX(181) ⇔ CO*(14) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.08
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -104.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(181), C2HOX(645); CX(411), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(411)+SX(181)=CO*(14)+C2HOX(645) 2.430000e+21 -0.312 28.418
2091. CO2*(15) + C2HOX(645) ⇔ CX(411) + C2HO3X(86) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-9.9-1.1+3.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(506.372,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 503.0 to 506.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.22
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = 122.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 503.0 to 506.4 kJ/mol to match endothermicity of reaction. CO2*(15)+C2HOX(645)=CX(411)+C2HO3X(86) 3.628000e+20 0.000 121.026
2092. CO2*(15) + C2HOX(645) ⇔ CX(411) + C2HO3X(87) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.9+2.2+5.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(411.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 406.5 to 411.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.16
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 98.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 406.5 to 411.3 kJ/mol to match endothermicity of reaction. CO2*(15)+C2HOX(645)=CX(411)+C2HO3X(87) 3.628000e+20 0.000 98.298
2093. X(1) + SX(662) ⇔ HCO*(16) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.65
S298 (cal/mol*K) = 9.78
G298 (kcal/mol) = -30.57
! Template reaction: Surface_Dissociation ! Flux pairs: SX(662), HCO*(16); SX(662), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(662)=HCO*(16)+C2HOX(645) 1.471951e+23 -0.106 6.489
2094. O*(11) + SX(662) ⇔ HCOO*(17) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.44
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -13.48
! Template reaction: Surface_Abstraction ! Flux pairs: SX(662), HCOO*(17); O*(11), C2HOX(645); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(662)=HCOO*(17)+C2HOX(645) 6.596000e+21 0.000 0.000
2095. X(1) + SX(663) ⇔ HCOO*(17) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.14
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = -40.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(663), HCOO*(17); SX(663), C2HOX(645); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(663)=HCOO*(17)+C2HOX(645) 1.460000e+24 -0.213 12.978
2096. CO*(14) + SX(412) ⇔ COOH*(18) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.66
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -63.20
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), COOH*(18); CO*(14), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+SX(412)=COOH*(18)+C2HOX(645) 1.390000e+21 0.101 4.541
2097. X(1) + SX(664) ⇔ COOH*(18) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.72
S298 (cal/mol*K) = 13.99
G298 (kcal/mol) = -38.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(664), COOH*(18); SX(664), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(664)=COOH*(18)+C2HOX(645) 7.359755e+22 -0.106 6.489
2099. CH2O*(19) + C2HOX(645) ⇔ H*(10) + SX(662) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.20
S298 (cal/mol*K) = -24.72
G298 (kcal/mol) = 29.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+C2HOX(645)=H*(10)+SX(662) 2.073936e+17 0.937 29.088
2100. CH2O*(19) + C2HOX(645) ⇔ CX(411) + SX(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-9.3-0.8+3.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(488.468,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 487.6 to 488.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.53
S298 (cal/mol*K) = -22.75
G298 (kcal/mol) = 123.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 487.6 to 488.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+C2HOX(645)=CX(411)+SX(113) 1.814000e+20 0.000 116.747
2101. CH2O*(19) + C2HOX(645) ⇔ CX(411) + SX(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.0+0.2+5.5+8.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(308.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 307.4 to 308.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.47
S298 (cal/mol*K) = -23.21
G298 (kcal/mol) = 80.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 307.4 to 308.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+C2HOX(645)=CX(411)+SX(51) 1.814000e+20 0.000 73.705
2102. O*(11) + SX(665) ⇔ CH3O*(20) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.32
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -28.70
! Template reaction: Surface_Abstraction ! Flux pairs: SX(665), CH3O*(20); O*(11), C2HOX(645); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(665)=CH3O*(20)+C2HOX(645) 3.298000e+21 0.000 0.000
2103. X(1) + SX(666) ⇔ CH3O*(20) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.34
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -51.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(666), CH3O*(20); SX(666), C2HOX(645); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(666)=CH3O*(20)+C2HOX(645) 1.460000e+24 -0.213 12.978
2104. O*(11) + SX(667) ⇔ CH3O2*(21) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = -15.83
! Template reaction: Surface_Abstraction ! Flux pairs: SX(667), CH3O2*(21); O*(11), C2HOX(645); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(667)=CH3O2*(21)+C2HOX(645) 3.298000e+21 0.000 0.000
2105. X(1) + SX(668) ⇔ CH3O2*(21) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.77
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -41.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(668), CH3O2*(21); SX(668), C2HOX(645); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(668)=CH3O2*(21)+C2HOX(645) 1.460000e+24 -0.213 12.978
2106. CH3OH*(22) + C2HOX(645) ⇔ OH*(12) + SX(665) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.5+9.9+11.6
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(186.275,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.52
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = 47.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH3OH*(22)+C2HOX(645)=OH*(12)+SX(665) 1.466465e+17 1.013 44.521
2108. CH3OH*(22) + C2HOX(645) ⇔ CH3X(50) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4+2.2+8.1+11.0
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(337.43,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 337.1 to 337.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.57
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 79.97
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 337.1 to 337.4 kJ/mol to match endothermicity of reaction. CH3OH*(22)+C2HOX(645)=CH3X(50)+SX(412) 1.405500e+24 -0.101 80.648
2110. CH3OH*(22) + C2HOX(645) ⇔ H*(10) + SX(667) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.2+11.0+12.5
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(155.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 154.1 to 155.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.82
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = 39.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 154.1 to 155.6 kJ/mol to match endothermicity of reaction. CH3OH*(22)+C2HOX(645)=H*(10)+SX(667) 3.110904e+17 0.937 37.196
2111. CH3OH*(22) + C2HOX(645) ⇔ H*(10) + SX(666) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+1.6+6.5+9.0
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(272.465,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 65.12
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 68.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH3OH*(22)+C2HOX(645)=H*(10)+SX(666) 1.036968e+17 0.937 65.121
2113. CH2O2X(49) + C2HOX(645) ⇔ OH*(12) + SX(662) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.8+10.3+12.0
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(187.22,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 40.54
S298 (cal/mol*K) = -10.60
G298 (kcal/mol) = 43.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CH2O2X(49)+C2HOX(645)=OH*(12)+SX(662) 2.073853e+17 1.089 44.747
2115. CH2O2X(49) + C2HOX(645) ⇔ HCO*(16) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+3.2+8.7+11.5
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(318.317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 315.4 to 318.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.39
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = 73.34
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 315.4 to 318.3 kJ/mol to match endothermicity of reaction. CH2O2X(49)+C2HOX(645)=HCO*(16)+SX(412) 1.405500e+24 -0.101 76.080
2117. CH2O2X(49) + C2HOX(645) ⇔ H*(10) + SX(664) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.3+9.6+11.3
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(183.293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 180.7 to 183.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.19
S298 (cal/mol*K) = -11.84
G298 (kcal/mol) = 46.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 180.7 to 183.3 kJ/mol to match endothermicity of reaction. CH2O2X(49)+C2HOX(645)=H*(10)+SX(664) 1.036968e+17 0.937 43.808
2118. CH2O2X(49) + C2HOX(645) ⇔ H*(10) + SX(663) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3+0.9+6.0+8.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(286.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 283.8 to 286.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.82
S298 (cal/mol*K) = -2.38
G298 (kcal/mol) = 68.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 283.8 to 286.0 kJ/mol to match endothermicity of reaction. CH2O2X(49)+C2HOX(645)=H*(10)+SX(663) 1.036968e+17 0.937 68.366
2119. CH2O2X(49) + C2HOX(645) ⇔ CX(411) + SX(139) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-8.3-0.1+4.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(470.795,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 467.5 to 470.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.74
S298 (cal/mol*K) = 4.85
G298 (kcal/mol) = 110.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 467.5 to 470.8 kJ/mol to match endothermicity of reaction. CH2O2X(49)+C2HOX(645)=CX(411)+SX(139) 1.814000e+20 0.000 112.523
2120. CH2O2X(49) + C2HOX(645) ⇔ CX(411) + SX(140) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.8+3.6+6.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(364.731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 360.6 to 364.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.18
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = 86.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 360.6 to 364.7 kJ/mol to match endothermicity of reaction. CH2O2X(49)+C2HOX(645)=CX(411)+SX(140) 1.814000e+20 0.000 87.173
2121. CH2X(54) + SX(412) ⇔ CH3OX(44) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -100.95
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -99.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), CH3OX(44); CH2X(54), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(54)+SX(412)=CH3OX(44)+C2HOX(645) 1.390000e+21 0.101 4.541
2122. X(1) + SX(667) ⇔ CH3OX(44) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -36.72
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -36.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(667), CH3OX(44); SX(667), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(667)=CH3OX(44)+C2HOX(645) 7.359755e+22 -0.106 6.489
2123. CH2X(54) + SX(631) ⇔ CH3X(50) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.61
S298 (cal/mol*K) = 10.08
G298 (kcal/mol) = -35.62
! Template reaction: Surface_Abstraction ! Flux pairs: SX(631), CH3X(50); CH2X(54), C2HOX(645); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(54)+SX(631)=CH3X(50)+C2HOX(645) 1.390000e+21 0.101 4.541
2124. X(1) + SX(665) ⇔ CH3X(50) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.45
S298 (cal/mol*K) = 5.53
G298 (kcal/mol) = -28.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(665), CH3X(50); SX(665), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(665)=CH3X(50)+C2HOX(645) 7.359755e+22 -0.106 6.489
2126. CH4X(236) + C2HOX(645) ⇔ H*(10) + SX(665) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.6+10.0+11.8
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(188.954,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 188.3 to 189.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.01
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = 53.43
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 188.3 to 189.0 kJ/mol to match endothermicity of reaction. CH4X(236)+C2HOX(645)=H*(10)+SX(665) 4.147872e+17 0.937 45.161
2127. CH2OX(167) + SX(412) ⇔ CH3O2X(47) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.68
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -83.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), CH3O2X(47); CH2OX(167), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(167)+SX(412)=CH3O2X(47)+C2HOX(645) 1.390000e+21 0.101 4.541
2128. SX(168) + SX(631) ⇔ CH3O2X(47) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.47
S298 (cal/mol*K) = 16.32
G298 (kcal/mol) = -35.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(631), CH3O2X(47); SX(168), C2HOX(645); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(168)+SX(631)=CH3O2X(47)+C2HOX(645) 1.390000e+21 0.101 4.541
2129. X(1) + SX(669) ⇔ CH3O2X(47) + C2HOX(645) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.36
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = -22.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(669), CH3O2X(47); SX(669), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(669)=CH3O2X(47)+C2HOX(645) 7.359755e+22 -0.106 6.489
2130. SX(257) + C2HOX(645) ⇔ OH*(12) + SX(667) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.4+11.3+12.8
SurfaceArrhenius(A=(2.93293e+13,'m^2/(mol*s)'), n=1.0129, Ea=(154.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.54
S298 (cal/mol*K) = -29.48
G298 (kcal/mol) = 42.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+C2HOX(645)=OH*(12)+SX(667) 2.932930e+17 1.013 36.917
2132. SX(257) + C2HOX(645) ⇔ CH3OX(44) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+6.8+11.3+13.5
SurfaceArrhenius(A=(2.811e+20,'m^2/(mol*s)'), n=-0.101, Ea=(254.605,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 248.2 to 254.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.31
S298 (cal/mol*K) = -23.48
G298 (kcal/mol) = 66.31
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 248.2 to 254.6 kJ/mol to match endothermicity of reaction. SX(257)+C2HOX(645)=CH3OX(44)+SX(412) 2.811000e+24 -0.101 60.852
2134. SX(257) + C2HOX(645) ⇔ H*(10) + SX(669) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.11
S298 (cal/mol*K) = -29.15
G298 (kcal/mol) = 32.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(257)+C2HOX(645)=H*(10)+SX(669) 2.073936e+17 0.937 29.088
2135. SX(257) + C2HOX(645) ⇔ H*(10) + SX(668) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+3.7+8.0+10.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(238.784,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 233.3 to 238.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.77
S298 (cal/mol*K) = -32.48
G298 (kcal/mol) = 65.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 233.3 to 238.8 kJ/mol to match endothermicity of reaction. SX(257)+C2HOX(645)=H*(10)+SX(668) 2.073936e+17 0.937 57.071
2136. CX(411) + SX(406) ⇔ CH2OX(167) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = 5.88
G298 (kcal/mol) = -57.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), C2HOX(645); CX(411), CH2OX(167); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(411)+SX(406)=CH2OX(167)+C2HOX(645) 2.430000e+21 -0.312 28.418
2137. CHX(405) + SX(412) ⇔ CH2OX(167) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -76.99
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -75.57
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), CH2OX(167); CHX(405), C2HOX(645); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(405)+SX(412)=CH2OX(167)+C2HOX(645) 4.400000e+22 0.101 10.134
2138. CX(411) + SX(412) ⇔ CHOX(166) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.05
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -102.65
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), C2HOX(645); CX(411), CHOX(166); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(411)+SX(412)=CHOX(166)+C2HOX(645) 2.430000e+21 -0.312 28.418 DUPLICATE
2139. CX(411) + SX(412) ⇔ CHOX(166) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.05
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -102.65
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), CHOX(166); CX(411), C2HOX(645); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(411)+SX(412)=CHOX(166)+C2HOX(645) 2.430000e+21 -0.312 28.418 DUPLICATE
2140. CO*(14) + SX(665) ⇔ C2HOX(645) + SX(186) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.25
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = -29.04
! Template reaction: Surface_Abstraction ! Flux pairs: SX(665), SX(186); CO*(14), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(665)=C2HOX(645)+SX(186) 1.390000e+21 0.101 4.541
2141. X(1) + SX(670) ⇔ C2HOX(645) + SX(186) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.24
S298 (cal/mol*K) = 9.14
G298 (kcal/mol) = -20.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(670), SX(186); SX(670), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(670)=C2HOX(645)+SX(186) 7.359755e+22 -0.106 6.489
2142. SX(412) + C2H4X(474) ⇔ C2HOX(645) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.94
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -92.40
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), SX(408); C2H4X(474), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction SX(412)+C2H4X(474)=C2HOX(645)+SX(408) 1.390000e+21 0.101 4.541
2143. CH2OX(167) + SX(665) ⇔ C2HOX(645) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.40
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -59.77
! Template reaction: Surface_Abstraction ! Flux pairs: SX(665), SX(408); CH2OX(167), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(167)+SX(665)=C2HOX(645)+SX(408) 1.390000e+21 0.101 4.541
2144. SX(631) + SX(414) ⇔ C2HOX(645) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.74
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(631), SX(408); SX(414), C2HOX(645); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(631)+SX(414)=C2HOX(645)+SX(408) 1.390000e+21 0.101 4.541
2145. X(1) + SX(671) ⇔ C2HOX(645) + SX(408) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.63
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -28.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(671), SX(408); SX(671), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(671)=C2HOX(645)+SX(408) 7.359755e+22 -0.106 6.489
2146. C2HOX(645) + SX(460) ⇔ OH*(12) + SX(672) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.1+11.0+12.5
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(154.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.72
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = 28.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=OH*(12)+SX(672) 1.466465e+17 1.013 36.917
2147. C2HOX(645) + SX(460) ⇔ SX(631) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.4+10.4+11.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(161.374,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 38.57
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 42.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=SX(631)+SX(208) 1.036968e+17 0.937 38.569
2148. C2HOX(645) + SX(460) ⇔ SX(412) + C2H5X(458) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+5.0+9.9+12.4
SurfaceArrhenius(A=(1.4055e+20,'m^2/(mol*s)'), n=-0.101, Ea=(284.412,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 279.9 to 284.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.89
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = 67.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 279.9 to 284.4 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(460)=SX(412)+C2H5X(458) 1.405500e+24 -0.101 67.976
2149. C2HOX(645) + SX(460) ⇔ CH3OX(44) + SX(665) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.67
S298 (cal/mol*K) = -13.24
G298 (kcal/mol) = 27.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=CH3OX(44)+SX(665) 3.817668e+20 0.418 25.622
2151. C2HOX(645) + SX(460) ⇔ CH3X(50) + SX(667) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.2+12.8+14.1
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(146.263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 142.0 to 146.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.95
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = 35.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 142.0 to 146.3 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(460)=CH3X(50)+SX(667) 3.817668e+20 0.418 34.958
2152. C2HOX(645) + SX(460) ⇔ SX(631) + SX(459) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.59
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = 15.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=SX(631)+SX(459) 3.110904e+17 0.937 29.088
2153. C2HOX(645) + SX(460) ⇔ H*(10) + SX(671) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.02
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 24.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=H*(10)+SX(671) 2.073936e+17 0.937 29.088
2154. C2HOX(645) + SX(460) ⇔ H*(10) + SX(673) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.53
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = 29.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(460)=H*(10)+SX(673) 3.110904e+17 0.937 29.088
2155. C2HOX(645) + SX(460) ⇔ H*(10) + SX(674) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+4.6+8.5+10.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(214.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 211.8 to 214.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.62
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = 53.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 211.8 to 214.7 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(460)=H*(10)+SX(674) 1.036968e+17 0.937 51.323
2156. C2HOX(645) + SX(525) ⇔ CH3X(50) + SX(662) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.5+14.7
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(125.742,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 120.8 to 125.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.88
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = 39.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 120.8 to 125.7 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(525)=CH3X(50)+SX(662) 3.817668e+20 0.418 30.053
2158. C2HOX(645) + SX(525) ⇔ HCO*(16) + SX(665) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+11.7+13.8+14.9
SurfaceArrhenius(A=(3.81767e+16,'m^2/(mol*s)'), n=0.417816, Ea=(118.209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 115.8 to 118.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.68
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = 36.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 115.8 to 118.2 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(525)=HCO*(16)+SX(665) 3.817668e+20 0.418 28.253
2160. C2HOX(645) + SX(525) ⇔ H*(10) + SX(675) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.4+11.2+12.6
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(152.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 146.8 to 152.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.09
S298 (cal/mol*K) = -36.96
G298 (kcal/mol) = 46.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 146.8 to 152.2 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(525)=H*(10)+SX(675) 3.110904e+17 0.937 36.370
2161. C2HOX(645) + SX(525) ⇔ H*(10) + SX(670) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.41
S298 (cal/mol*K) = -37.33
G298 (kcal/mol) = 26.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW C2HOX(645)+SX(525)=H*(10)+SX(670) 1.036968e+17 0.937 29.088
2162. C2HOX(645) + SX(525) ⇔ CX(411) + SX(562) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.1-0.0+4.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(467.283,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 463.7 to 467.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.82
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = 121.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 463.7 to 467.3 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(525)=CX(411)+SX(562) 1.814000e+20 0.000 111.683
2163. C2HOX(645) + SX(525) ⇔ CX(411) + SX(563) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6+1.3+6.3+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(286.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 281.4 to 286.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.25
S298 (cal/mol*K) = -37.85
G298 (kcal/mol) = 78.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 281.4 to 286.3 kJ/mol to match endothermicity of reaction. C2HOX(645)+SX(525)=CX(411)+SX(563) 1.814000e+20 0.000 68.424
2164. CH2X(54) + SX(662) ⇔ C2HOX(645) + SX(419) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.11
S298 (cal/mol*K) = 17.36
G298 (kcal/mol) = -52.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(662), SX(419); CH2X(54), C2HOX(645); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+SX(662)=C2HOX(645)+SX(419) 2.780000e+21 0.101 4.541
2165. X(1) + SX(675) ⇔ C2HOX(645) + SX(419) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.84
S298 (cal/mol*K) = 11.05
G298 (kcal/mol) = -36.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(675), SX(419); SX(675), C2HOX(645); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(675)=C2HOX(645)+SX(419) 7.359755e+22 -0.106 6.489
2166. CX(411) + SX(647) ⇔ C2HOX(645) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.78
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -89.73
! Template reaction: Surface_Abstraction ! Flux pairs: SX(647), C2HOX(645); CX(411), SX(631); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(411)+SX(647)=C2HOX(645)+SX(631) 4.860000e+21 -0.312 28.418
2167. CHX(405) + SX(662) ⇔ C2HOX(645) + SX(631) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.08
S298 (cal/mol*K) = 10.64
G298 (kcal/mol) = -65.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(662), SX(631); CHX(405), C2HOX(645); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(405)+SX(662)=C2HOX(645)+SX(631) 8.800000e+22 0.101 10.134
2168. CX(411) + SX(662) ⇔ C2HOX(645) + C2HOX(645) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -102.48
S298 (cal/mol*K) = 12.44
G298 (kcal/mol) = -106.19
! Template reaction: Surface_Abstraction ! Flux pairs: SX(662), C2HOX(645); CX(411), C2HOX(645); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(411)+SX(662)=C2HOX(645)+C2HOX(645) 4.860000e+21 -0.312 28.418